Amber Archive Sep 2012: by date

Friday, 31 August 2012
- Re: [AMBER] RESP charge derivation shomesankar bhunia
- Re: [AMBER] newbie question: simulating miRNA Michiel de Hoon
- Re: [AMBER] RESP charge derivation FyD
Saturday, 1 September 2012
- Re: [AMBER] Installation problem of AmberTools of AMBER11 Sanjib Paul
- [AMBER] Surface Energy John S
- Re: [AMBER] ptraj: msd with diffusion command Bala subramanian
- Re: [AMBER] Installation problem of AmberTools of AMBER11 Jason Swails
- Re: [AMBER] Amber12 Configuring NetCDF or fftw3 or MTK++ hang Yu Chen
- [AMBER] Lipid bilayer coarse-grained simulations Bharath K. Srikanth
Sunday, 2 September 2012
- [AMBER] parallel error najmul arfin
- [AMBER] parallel error with NVT file najmul arfin
- [AMBER] finding global minimum jit mukherjee
- [AMBER] RESP charges for HHCC motif with Zn2+ ion Sangeetha B
- Re: [AMBER] Lipid bilayer coarse-grained simulations Jason Swails
- Re: [AMBER] finding global minimum Scott Le Grand
- [AMBER] MMPBSA energy decomposition George Tzotzos
- Re: [AMBER] MMPBSA energy decomposition Jason Swails
- Re: [AMBER] Lipid bilayer coarse-grained simulations jojartb.jgypk.u-szeged.hu
Monday, 3 September 2012
- Re: [AMBER] Installation problem of AmberTools of AMBER11 Sanjib Paul
- [AMBER] problem in inter molecular RDF Subrata Paul
- Re: [AMBER] ions concenration Marek Maly
- [AMBER] GPU related update to Amber12 case
- [AMBER] Announcement: Major GPU Update Ross Walker
- Re: [AMBER] Announcement: Major GPU Update Jason Swails
- Re: [AMBER] Announcement: Major GPU Update Ye MEI
- Re: [AMBER] Announcement: Major GPU Update Ross Walker
- [AMBER] How can I get restart file for every step. Sanjib Paul
- Re: [AMBER] RESP charges for HHCC motif with Zn2+ ion FyD
- Re: [AMBER] ions concenration Carlos Romero
- Re: [AMBER] How can I get restart file for every step. Jason Swails
- Re: [AMBER] How can I get restart file for every step. case
- [AMBER] AMBER weird performance marawan hussain
- [AMBER] output error Subrata Paul
- Re: [AMBER] output error Bill Ross
- Re: [AMBER] output error Subrata Paul
- Re: [AMBER] RESP charge derivation FyD
Tuesday, 4 September 2012
- [AMBER] forcefield for dipeptide Mary Varughese
- [AMBER] using igb=7 jit mukherjee
- Re: [AMBER] RESP charge derivation FyD
- Re: [AMBER] forcefield for dipeptide FyD
- [AMBER] Amber : System must be very inhomogeneous. najmul arfin
- Re: [AMBER] Amber : System must be very inhomogeneous. Dr. Vitaly Chaban
- Re: [AMBER] Amber : System must be very inhomogeneous. najmul arfin
- Re: [AMBER] Amber : System must be very inhomogeneous. Dr. Vitaly Chaban
- Re: [AMBER] How can I get restart file for every step. Sanjib Paul
- Re: [AMBER] How can I get restart file for every step. David A Case
- [AMBER] using igb=7 jit mukherjee
- Re: [AMBER] using igb=7 Carlos Simmerling
- Re: [AMBER] using igb=7 jit mukherjee
- [AMBER] Compiling ptraj in parallel Gustavo Seabra
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Patrick von Glehn
- Re: [AMBER] Compiling ptraj in parallel David A Case
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Scott Le Grand
- Re: [AMBER] using igb=7 Carlos Simmerling
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Marc van der Kamp
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Scott Le Grand
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Marc van der Kamp
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Marc van der Kamp
- Re: [AMBER] output error Jason Swails
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Scott Le Grand
- [AMBER] Antibiotics Parameters Shahoei, Seyyedehrezvan
- Re: [AMBER] output error Subrata Paul
- [AMBER] Fwd: problem in inter molecular RDF Subrata Paul
Wednesday, 5 September 2012
- Re: [AMBER] Antibiotics Parameters FyD
- Re: [AMBER] Fwd: problem in inter molecular RDF francesco oteri
- [AMBER] ips=4 and pmemd.cuda Martin Andersson
- Re: [AMBER] using igb=7 Thomas Gaillard
- [AMBER] CUDA-SPFP code and Hardware Version 1.3? Thomas Zeiser
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Marc van der Kamp
- Re: [AMBER] CUDA-SPFP code and Hardware Version 1.3? Jason Swails
- Re: [AMBER] using igb=7 David A Case
- Re: [AMBER] Antibiotics Parameters David A Case
- Re: [AMBER] ips=4 and pmemd.cuda David A Case
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Scott Le Grand
- [AMBER] Problem in nmode analysis by NAB Sanjib Paul
- Re: [AMBER] Problem in nmode analysis by NAB Jason Swails
- [AMBER] problem with SCNB & SCEE Subrata Paul
- Re: [AMBER] Lipid bilayer coarse-grained simulations Benjamin D Madej
- [AMBER] Minimization problem on Amber 12.1 GPU version Tim Travers
- Re: [AMBER] problem in inter molecular RDF Thomas Cheatham III
- [AMBER] visualizing normal mode jit mukherjee
- Re: [AMBER] using igb=7 Hai Nguyen
- [AMBER] ntt 2 vs 3 on GPU using latest Amber 12 updates Tim Travers
- Re: [AMBER] using igb=7 jit mukherjee
- Re: [AMBER] Minimization problem on Amber 12.1 GPU version Scott Le Grand
- Re: [AMBER] ntt 2 vs 3 on GPU using latest Amber 12 updates Scott Le Grand
- Re: [AMBER] problem in inter molecular RDF Subrata Paul
- [AMBER] Adding a ROH to a oligosaccharide Pedro Swagger
- Re: [AMBER] problem with SCNB & SCEE Jason Swails
- Re: [AMBER] Adding a ROH to a oligosaccharide Lachele Foley (Lists)
- Re: [AMBER] Adding a ROH to a oligosaccharide David A Case
- Re: [AMBER] Adding a ROH to a oligosaccharide Lachele Foley (Lists)
- Re: [AMBER] CUDA-SPFP code and Hardware Version 1.3? Thomas Zeiser
- Re: [AMBER] Adding a ROH to a oligosaccharide Pedro Swagger
- Re: [AMBER] Adding a ROH to a oligosaccharide Lachele Foley (Lists)
- Re: [AMBER] Adding a ROH to a oligosaccharide Pedro Swagger
- Re: [AMBER] Adding a ROH to a oligosaccharide Lachele Foley (Lists)
- Re: [AMBER] using igb=7 Hai Nguyen
- [AMBER] xleap and tleap do not recognize Na+ they themselves added Chris Chris
- Re: [AMBER] xleap and tleap do not recognize Na+ they themselves added David A. Case
- Re: [AMBER] Compiling ptraj in parallel Gustavo Seabra
- Re: [AMBER] Compiling ptraj in parallel Daniel Roe
Thursday, 6 September 2012
- [AMBER] presumed problem with SHAKEH: disappears on passing from CUDA version to normal Sander Emanuele Monza
- Re: [AMBER] Compiling ptraj in parallel Gustavo Seabra
- Re: [AMBER] Problem in nmode analysis by NAB Sanjib Paul
- Re: [AMBER] Problem in nmode analysis by NAB Bill Miller III
- Re: [AMBER] Problem in nmode analysis by NAB Sanjib Paul
- [AMBER] RESP-charge fitting. shomesankar bhunia
- Re: [AMBER] RESP-charge fitting. Marc van der Kamp
- Re: [AMBER] RESP-charge fitting. shomesankar bhunia
- Re: [AMBER] RESP-charge fitting. shomesankar bhunia
- [AMBER] water radial distribution function experimental data 旭东肖
- Re: [AMBER] Adding a ROH to a oligosaccharide Pedro Swagger
- [AMBER] PCA analysis Sangita Kachhap
- [AMBER] nividia GTX 690 and pmed.cuda Jonathan Gough
- Re: [AMBER] nividia GTX 690 and pmed.cuda Scott Le Grand
- Re: [AMBER] presumed problem with SHAKEH: disappears on passing from CUDA version to normal Sander Scott Le Grand
- Re: [AMBER] PCA analysis Daniel Roe
- Re: [AMBER] Adding a ROH to a oligosaccharide Lachele Foley (Lists)
- Re: [AMBER] Adding a ROH to a oligosaccharide Pedro Swagger
- Re: [AMBER] Adding a ROH to a oligosaccharide Pedro Swagger
- Re: [AMBER] Adding a ROH to a oligosaccharide Lachele Foley (Lists)
- Re: [AMBER] RESP-charge fitting. FyD
- Re: [AMBER] RESP-charge fitting. shomesankar bhunia
- [AMBER] Unable to correctly identify element N1 Hakansson P.
- Re: [AMBER] CUDA-SPFP code and Hardware Version 1.3? Ross Walker
- [AMBER] Amber12 Question Buback, Clayton (S&T-Student)
- Re: [AMBER] RESP-charge fitting. shomesankar bhunia
- Re: [AMBER] PCA analysis Sangita Kachhap
- [AMBER] RESP shomesankar bhunia
- [AMBER] mechanical unfolding of nucleic acids Asmita Gupta
- Re: [AMBER] RESP-charge fitting. FyD
- Re: [AMBER] RESP FyD
- Re: [AMBER] RESP-charge fitting. shomesankar bhunia
- Re: [AMBER] RESP-charge fitting. FyD
Friday, 7 September 2012
- Re: [AMBER] RESP-charge fitting. shomesankar bhunia
- [AMBER] Using mopac in antechamber with Amber11/AmberTools 1.5 Baptiste Legrand
- [AMBER] installing RESP shomesankar bhunia
- Re: [AMBER] installing RESP FyD
- Re: [AMBER] installing RESP shomesankar bhunia
- [AMBER] presumed problem with SHAKEH: disappears on passing from CUDA version to normal Sander Emanuele Monza
- Re: [AMBER] Amber12 Question David A. Case
- Re: [AMBER] Using mopac in antechamber with Amber11/AmberTools 1.5 David A. Case
- Re: [AMBER] presumed problem with SHAKEH: disappears on passing from CUDA version to normal Sander Jason Swails
- Re: [AMBER] Using mopac in antechamber with Amber11/AmberTools 1.5 Baptiste Legrand
- Re: [AMBER] Using mopac in antechamber with Amber11/AmberTools 1.5 David Case
- [AMBER] changing isotope in QM/MM simulation Hakansson P.
- Re: [AMBER] Using mopac in antechamber with Amber11/AmberTools 1.5 Baptiste Legrand
- Re: [AMBER] forcefield for dipeptide Mary Varughese
- [AMBER] SASA and temperature Aron Broom
- [AMBER] Small differences in cuda calculations Jonathan Gough
- Re: [AMBER] Small differences in cuda calculations Scott Le Grand
- Re: [AMBER] Small differences in cuda calculations Jonathan Gough
- Re: [AMBER] PCA analysis Daniel Roe
- Re: [AMBER] Antibiotics Parameters Shahoei, Seyyedehrezvan
Saturday, 8 September 2012
- Re: [AMBER] forcefield for dipeptide FyD
- [AMBER] Molcular dynamics shomesankar bhunia
- [AMBER] RESP_charge _derivation shomesankar bhunia
- Re: [AMBER] Molcular dynamics David A. Case
- Re: [AMBER] Antibiotics Parameters FyD
- Re: [AMBER] Molcular dynamics shomesankar bhunia
- [AMBER] help amber rdf Yanyan ZHU
- Re: [AMBER] help amber rdf Daniel Roe
- Re: [AMBER] RESP_charge _derivation FyD
Sunday, 9 September 2012
- [AMBER] Using ff12SB force field in amber10 H. Chen
- Re: [AMBER] forcefield for dipeptide Mary Varughese
- Re: [AMBER] Using ff12SB force field in amber10 David A. Case
Monday, 10 September 2012
- [AMBER] igb=7, 8 incompatible with the ILDN modifications of ff99SB Vlad Cojocaru
- Re: [AMBER] lipid params and paper Igor Marques
- [AMBER] visualizing normal modes jit mukherjee
- Re: [AMBER] igb=7, 8 incompatible with the ILDN modifications of ff99SB Carlos Simmerling
- Re: [AMBER] visualizing normal modes case
- Re: [AMBER] igb=7, 8 incompatible with the ILDN modifications of ff99SB Vlad Cojocaru
- Re: [AMBER] igb=7, 8 incompatible with the ILDN modifications of ff99SB Carlos Simmerling
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Patrick von Glehn
- [AMBER] point mutation - residue swap Jonathan Gough
- Re: [AMBER] point mutation - residue swap Carlos Simmerling
- [AMBER] RE : point mutation - residue swap ABEL Stephane 175950
- Re: [AMBER] RE : point mutation - residue swap Jonathan Gough
- Re: [AMBER] point mutation - residue swap FyD
- Re: [AMBER] point mutation - residue swap Carlos Simmerling
- Re: [AMBER] point mutation - residue swap Carlos Simmerling
- [AMBER] RE : point mutation - residue swap ABEL Stephane 175950
- Re: [AMBER] point mutation - residue swap Carmenza Martinez
- Re: [AMBER] point mutation - residue swap Carmenza Martinez
- Re: [AMBER] RESP_charge _derivation Shomesankar Bhunia
- Re: [AMBER] point mutation - residue swap Jonathan Gough
- Re: [AMBER] changing isotope in QM/MM simulation Andreas Goetz
- Re: [AMBER] point mutation - residue swap Aron Broom
- [AMBER] cannot open input file during analysis Zalikha Ibrahim
- Re: [AMBER] point mutation - residue swap Carlos Simmerling
- [AMBER] My input file Chris Chris
- Re: [AMBER] My input file Ross Walker
- Re: [AMBER] point mutation - residue swap Aron Broom
- [AMBER] about md.out file thank you 黎永秀
- [AMBER] Help for RDF Yanyan ZHU
- Re: [AMBER] point mutation - residue swap vaibhav dixit
- Re: [AMBER] point mutation - residue swap Aron Broom
- Re: [AMBER] point mutation - residue swap Bill Ross
- Re: [AMBER] about md.out file thank you zhouhaibin2008.ok
- Re: [AMBER] RESP_charge _derivation FyD
- [AMBER] About error of min_qmmm.out JiYuan Liu
- Re: [AMBER] lipid params and paper FyD
Tuesday, 11 September 2012
- Re: [AMBER] point mutation - residue swap FyD
- Re: [AMBER] point mutation - residue swap vaibhav dixit
- [AMBER] TI on Crambin, lacking bond in backbone Anna Bauß
- Re: [AMBER] point mutation - residue swap Carlos Simmerling
- Re: [AMBER] point mutation - residue swap vaibhav dixit
- [AMBER] POL3 water model run error... 旭东肖
- Re: [AMBER] RESP_charge _derivation Shomesankar Bhunia
- [AMBER] NTB does not work for trajectory analysis with IMIN=5 kurisaki
- Re: [AMBER] TI on Crambin, lacking bond in backbone David A Case
- Re: [AMBER] NTB does not work for trajectory analysis with IMIN=5 Jason Swails
- Re: [AMBER] point mutation - residue swap FyD
- Re: [AMBER] NTB does not work for trajectory analysis with IMIN=5 kurisaki
- Re: [AMBER] igb=7, 8 incompatible with the ILDN modifications of ff99SB Vlad Cojocaru
- Re: [AMBER] igb=7, 8 incompatible with the ILDN modifications of ff99SB Jason Swails
- Re: [AMBER] NTB does not work for trajectory analysis with IMIN=5 Jason Swails
- Re: [AMBER] NTB does not work for trajectory analysis with IMIN=5 Daniel Roe
- Re: [AMBER] igb=7, 8 incompatible with the ILDN modifications of ff99SB Vlad Cojocaru
- Re: [AMBER] lipid params and paper Gould, Ian R
- Re: [AMBER] About error of min_qmmm.out Andreas Goetz
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Scott Le Grand
- [AMBER] Probably simple but, I'm stuck. Jonathan Gough
- Re: [AMBER] Probably simple but, I'm stuck. Carmenza Martinez
- Re: [AMBER] Probably simple but, I'm stuck. Jonathan Gough
- Re: [AMBER] Probably simple but, I'm stuck. Sasha Buzko
- Re: [AMBER] Probably simple but, I'm stuck. Jonathan Gough
- Re: [AMBER] Probably simple but, I'm stuck. Jason Swails
- Re: [AMBER] Probably simple but, I'm stuck. Bill Ross
- [AMBER] Problem (perhaps) with new precision model Fabrício Bracht
- Re: [AMBER] Problem (perhaps) with new precision model Scott Le Grand
- Re: [AMBER] Probably simple but, I'm stuck. case
- Re: [AMBER] Using ff12SB force field in amber10 (David A. Case) H. Chen
- Re: [AMBER] NTB does not work for trajectory analysis with IMIN=5 kurisaki
- [AMBER] help about rdf Yanyan ZHU
- [AMBER] help for TMD Yanyan ZHU
Wednesday, 12 September 2012
- [AMBER] Error in converstion of pdb to mol2 Anogna
- Re: [AMBER] CUDA-SPFP code and Hardware Version 1.3? Thomas Zeiser
- [AMBER] presumed problem with SHAKEH: disappears on passing from CUDA version to normal Sander Emanuele Monza
- Re: [AMBER] presumed problem with SHAKEH: disappears on passing from CUDA version to normal Sander Jason Swails
- Re: [AMBER] Probably simple but, I'm stuck. Jonathan Gough
- Re: [AMBER] help for TMD Jason Swails
- Re: [AMBER] Probably simple but, I'm stuck. Jason Swails
- Re: [AMBER] cannot open input file during analysis Jason Swails
- Re: [AMBER] Error in converstion of pdb to mol2 David A Case
- [AMBER] Cpptraj - Autoimage Fernando Martín García
- Re: [AMBER] presumed problem with SHAKEH: disappears on passing from CUDA version to normal Sander Scott Le Grand
- Re: [AMBER] NTB does not work for trajectory analysis with IMIN=5 Daniel Roe
- Re: [AMBER] Cpptraj - Autoimage Daniel Roe
- Re: [AMBER] help about rdf Daniel Roe
- Re: [AMBER] presumed problem with SHAKEH: disappears on passing from CUDA version to normal Sander Jason Swails
- Re: [AMBER] transition metal system works on pmemd crashes on pmemd.cuda Scott Le Grand
- Re: [AMBER] pbsa: how to increase the sampling volume (grid dimensions)? Jan-Philip Gehrcke
- Re: [AMBER] pbsa: how to increase the sampling volume (grid dimensions)? Ray Luo, Ph.D.
- Re: [AMBER] point mutation - residue swap Carlos Simmerling
- Re: [AMBER] point mutation - residue swap Carlos Simmerling
- Re: [AMBER] pbsa: how to increase the sampling volume (grid dimensions)? Jan-Philip Gehrcke
- Re: [AMBER] point mutation - residue swap Rupesh K. Nanjunda
- Re: [AMBER] pbsa: how to increase the sampling volume (grid dimensions)? Jan-Philip Gehrcke
- Re: [AMBER] pbsa: how to increase the sampling volume (grid dimensions)? Ray Luo, Ph.D.
- Re: [AMBER] pbsa: how to increase the sampling volume (grid dimensions)? Jan-Philip Gehrcke
- [AMBER] Antechamber Buback, Clayton (S&T-Student)
- [AMBER] amber12 new installation issue Su, Shiquan
- Re: [AMBER] amber12 new installation issue Ross Walker
- [AMBER] meaning of columns in hbond output Yubo Fan
- Re: [AMBER] meaning of columns in hbond output Daniel Roe
- [AMBER] to buy amber package KUMAR K M (10PHD0309)
- Re: [AMBER] Error in converstion of pdb to mol2 Anogna
- Re: [AMBER] Cpptraj - Autoimage Fernando Martín García
Thursday, 13 September 2012
- [AMBER] random number generator in pmemd.CUDA ? Marek Maly
- Re: [AMBER] random number generator in pmemd.CUDA ? Jason Swails
- Re: [AMBER] random number generator in pmemd.CUDA ? Marek Maly
- Re: [AMBER] to buy amber package Jason Swails
- Re: [AMBER] Error in converstion of pdb to mol2 Jason Swails
- [AMBER] MMPBSA.pl masks Chiara Pallara
- Re: [AMBER] Antechamber David A Case
- [AMBER] constant-pH REMD Cheng-I Lee
- Re: [AMBER] constant-pH REMD Jason Swails
- Re: [AMBER] MMPBSA.pl masks Jason Swails
- Re: [AMBER] MMPBSA.pl masks Chiara Pallara
- Re: [AMBER] MMPBSA.pl masks Jason Swails
- Re: [AMBER] MMPBSA.pl masks Chiara Pallara
- Re: [AMBER] MMPBSA.pl masks Jason Swails
- Re: [AMBER] Cpptraj - Autoimage Thomas Cheatham III
- [AMBER] Help for rdf Yanyan ZHU
- Re: [AMBER] Error in converstion of pdb to mol2 Anogna
Friday, 14 September 2012
- [AMBER] MMPBSA: standard deviation George Tzotzos
- [AMBER] NMODE calculation using mmpbsa.py Dilraj LAMA
- Re: [AMBER] MMPBSA: standard deviation Hannes Loeffler
- Re: [AMBER] NMODE calculation using mmpbsa.py Bill Miller III
- [AMBER] GAFFLipid Parameters Gould, Ian R
- Re: [AMBER] MMPBSA: standard deviation Jason Swails
- Re: [AMBER] GAFFLipid Parameters Albert
- [AMBER] query antechamber-reg Revthi Sanker
- Re: [AMBER] GAFFLipid Parameters Dickson, Callum
- Re: [AMBER] GAFFLipid Parameters Albert
- Re: [AMBER] GAFFLipid Parameters Dickson, Callum
- Re: [AMBER] GAFFLipid Parameters Adrian Roitberg
- Re: [AMBER] GAFFLipid Parameters Dickson, Callum
- Re: [AMBER] GAFFLipid Parameters Adrian Roitberg
- Re: [AMBER] query antechamber-reg David A Case
- Re: [AMBER] Error in converstion of pdb to mol2 David A Case
- Re: [AMBER] POL3 water model run error... David A Case
- Re: [AMBER] GAFFLipid Parameters Albert
- Re: [AMBER] GAFFLipid Parameters Ross Walker
- Re: [AMBER] Antibiotics Parameters Shahoei, Seyyedehrezvan
- [AMBER] performance of pmed.cuda.MPI Jonathan Gough
- Re: [AMBER] performance of pmed.cuda.MPI Scott Le Grand
- Re: [AMBER] performance of pmed.cuda.MPI Jonathan Gough
- [AMBER] Angle parameters not going after tleap Fabrício Bracht
- Re: [AMBER] Angle parameters not going after tleap Ross Walker
- Re: [AMBER] Angle parameters not going after tleap Fabrício Bracht
- Re: [AMBER] Angle parameters not going after tleap Fabrício Bracht
- Re: [AMBER] Angle parameters not going after tleap Fabrício Bracht
- Re: [AMBER] Angle parameters not going after tleap Jason Swails
- Re: [AMBER] Angle parameters not going after tleap Ben Roberts
- Re: [AMBER] Angle parameters not going after tleap Fabrício Bracht
- [AMBER] Antechamber Buback, Clayton (S&T-Student)
- Re: [AMBER] Angle parameters not going after tleap Fabrício Bracht
- Re: [AMBER] amber12 new installation issue Robin Betz
- Re: [AMBER] Angle parameters not going after tleap Fabrício Bracht
- Re: [AMBER] amber12 new installation issue Su, Shiquan
- Re: [AMBER] Help for rdf Daniel Roe
- [AMBER] Atomtype for negatively charged O Jesper Sørensen
- Re: [AMBER] Angle parameters not going after tleap Ben Roberts
- [AMBER] query- antechamber Revthi Sanker
- Re: [AMBER] query antechamber-reg Revthi Sanker
Saturday, 15 September 2012
- Re: [AMBER] AMBER Digest, Vol 274, Issue 1 Dilraj LAMA
- Re: [AMBER] NMODE calculation using mmpbsa.py Dilraj LAMA
- [AMBER] Problem in inpcrd file while running minimization Jitesh Doshi
- Re: [AMBER] Problem in inpcrd file while running minimization Jason Swails
- Re: [AMBER] Problem in inpcrd file while running minimization Jitesh Doshi
- [AMBER] GAMESS_RESP Shomesankar Bhunia
- [AMBER] GAMESS Shomesankar Bhunia
- Re: [AMBER] AMBER Digest, Vol 274, Issue 1 Jason Swails
- Re: [AMBER] Antibiotics Parameters FyD
- Re: [AMBER] GAMESS_RESP FyD
- Re: [AMBER] Antechamber David A Case
- [AMBER] meaning of various columns of closest output in cpptraj Asmita Gupta
- Re: [AMBER] GAMESS_RESP Shomesankar Bhunia
- [AMBER] prmtop_inpcrd_ error Shomesankar Bhunia
- Re: [AMBER] meaning of various columns of closest output in cpptraj Daniel Roe
- Re: [AMBER] GAMESS Daniel Sindhikara
Sunday, 16 September 2012
- Re: [AMBER] GAMESS_RESP FyD
- Re: [AMBER] GAMESS FyD
- [AMBER] will ACEMD accelerate Amber? Albert
- Re: [AMBER] Angle parameters not going after tleap Fabrício Bracht
- Re: [AMBER] prmtop_inpcrd_ error David A Case
- Re: [AMBER] will ACEMD accelerate Amber? Ross Walker
- [AMBER] hello. 이상민
- Re: [AMBER] GAMESS_RESP Shomesankar Bhunia
- Re: [AMBER] prmtop_inpcrd_ error Shomesankar Bhunia
Monday, 17 September 2012
- [AMBER] can DSSP program give more information vaibhav dixit
- [AMBER] help for sending figures Yanyan ZHU
- [AMBER] MMPBSA per-residue Soumya Lipsa Rath
- [AMBER] PMEMD and Steered MD Ali M. Naserian-Nik
- [AMBER] AMBER12 Manual: igb=8 in pmemd Marc van der Kamp
- [AMBER] Periodicity error in parmtop file Shomesankar Bhunia
- Re: [AMBER] Periodicity error in parmtop file Carlos Simmerling
- [AMBER] pyroglutamic acid parameters houcemeddine othman
- Re: [AMBER] Periodicity error in parmtop file Shomesankar Bhunia
- Re: [AMBER] help for sending figures Daniel Roe
- Re: [AMBER] can DSSP program give more information Daniel Roe
- Re: [AMBER] MMPBSA per-residue Bill Miller III
- [AMBER] Antechamber: generating prep file Rajeswari A.
- Re: [AMBER] MMPBSA per-residue Soumya Lipsa Rath
- Re: [AMBER] Periodicity error in parmtop file David A Case
- Re: [AMBER] Periodicity error in parmtop file Jason Swails
- Re: [AMBER] AMBER12 Manual: igb=8 in pmemd Jason Swails
- Re: [AMBER] Antechamber: generating prep file David A Case
- [AMBER] Atomtype for negatively charged O, part 2 Jesper Sørensen
- Re: [AMBER] AMBER Workshop Announcement - Oct 8th to 12th - Lausanne Switzerland Jonathan Gough
- [AMBER] Question with mass weighted covariance matrix in ptraj Ganesh Kamath
- [AMBER] Error with umbrella sampling Fabrício Bracht
- Re: [AMBER] Error with umbrella sampling Brian Radak
- [AMBER] cudaMemcpy GpuBuffer error in pmemd.cuda Fabrício Bracht
- Re: [AMBER] Error with umbrella sampling Fabrício Bracht
- Re: [AMBER] cudaMemcpy GpuBuffer error in pmemd.cuda M. L. Dodson
- Re: [AMBER] AMBER Workshop Announcement - Oct 8th to 12th - Lausanne Switzerland Adrian Roitberg
- Re: [AMBER] cudaMemcpy GpuBuffer error in pmemd.cuda Fabrício Bracht
- Re: [AMBER] Question with mass weighted covariance matrix in ptraj Daniel Roe
- [AMBER] why in TI softcore potential part, 0.01 < clamda < 0.99 ? psu4.uic.edu
- Re: [AMBER] Question with mass weighted covariance matrix in ptraj Ganesh Kamath
- [AMBER] help for rdf Yanyan ZHU
- Re: [AMBER] help for rdf Daniel Roe
- Re: [AMBER] why in TI softcore potential part, 0.01 < clamda < 0.99 ? Jason Swails
- Re: [AMBER] can DSSP program give more information vaibhav dixit
- [AMBER] question about nmode 이상민
- Re: [AMBER] Atomtype for negatively charged O, part 2 FyD
Tuesday, 18 September 2012
- [AMBER] Error while preparing Docked complex for Minimization Sumra Wajid Abbasi 30-FBAS/MSBI/F09
- Re: [AMBER] Antechamber: generating prep file Rajeswari A.
- Re: [AMBER] Periodicity error in parmtop file Shomesankar Bhunia
- [AMBER] help for analysising my pictures Yanyan ZHU
- Re: [AMBER] Periodicity error in parmtop file Shomesankar Bhunia
- Re: [AMBER] Periodicity error in parmtop file Shomesankar Bhunia
- Re: [AMBER] Atomtype for negatively charged O, part 2 Brent Krueger
- [AMBER] Monitoring Torsion Angles during MD Simulations Γιώργος Λαμπρινίδης
- Re: [AMBER] Error while preparing Docked complex for Minimization Daniel Roe
- Re: [AMBER] Monitoring Torsion Angles during MD Simulations Dickson, Callum
- Re: [AMBER] Monitoring Torsion Angles during MD Simulations Daniel Sindhikara
- Re: [AMBER] can DSSP program give more information Daniel Roe
- Re: [AMBER] Periodicity error in parmtop file Jason Swails
- Re: [AMBER] Error while preparing Docked complex for Minimization Sumra Wajid Abbasi 30-FBAS/MSBI/F09
- Re: [AMBER] Monitoring Torsion Angles during MD Simulations Giorgos Lamprinidis
- Re: [AMBER] why in TI softcore potential part, 0.01 < clamda < 0.99 ? Brian Radak
- [AMBER] assigning FFT grids Brian Radak
- [AMBER] Tesla or GTX? Albert
- Re: [AMBER] Tesla or GTX? Ross Walker
- Re: [AMBER] Tesla or GTX? Albert
- Re: [AMBER] Antechamber Buback, Clayton (S&T-Student)
- Re: [AMBER] cudaMemcpy GpuBuffer error in pmemd.cuda Fabrício Bracht
- [AMBER] TI input files: tleap adds unwanted hydrogen to a residue Kepa K. Burusco
- [AMBER] About Langevin dynamics algarithm Mo Chen
- Re: [AMBER] TI input files: tleap adds unwanted hydrogen to a residue Jason Swails
- Re: [AMBER] About Langevin dynamics algarithm Brian Radak
- Re: [AMBER] assigning FFT grids Matthew Zwier
- [AMBER] nvidia settings cuda jobs with pbs? Jonathan Gough
- Re: [AMBER] Error with umbrella sampling David A Case
- Re: [AMBER] Atomtype for negatively charged O, part 2 Jesper Sørensen
- Re: [AMBER] Error with umbrella sampling David A Case
- [AMBER] amber 12 installation bmartini
- [AMBER] General question about AmberTools with older Amber Zalikha Ibrahim
- [AMBER] notes on mountain lion istall and a question Jonathan Gough
- Re: [AMBER] amber 12 installation Ross Walker
- Re: [AMBER] General question about AmberTools with older Amber Ross Walker
- Re: [AMBER] Error with umbrella sampling Fabrício Bracht
- Re: [AMBER] notes on mountain lion istall and a question Ross Walker
- Re: [AMBER] Error with umbrella sampling Jason Swails
- [AMBER] rdf1.gif Yanyan ZHU
- Re: [AMBER] Error with umbrella sampling Fabrício Bracht
- [AMBER] vlimit exceeded for step 0 rosy stone
- Re: [AMBER] Error with umbrella sampling Mo Chen
Wednesday, 19 September 2012
- [AMBER] IDECOMP does not work with NTB>0 and IMIN=5 ? kurisaki
- [AMBER] Loading across GPUs Adam Jion
- Re: [AMBER] GAFFLipid Parameters Albert
- Re: [AMBER] vlimit exceeded for step 0 Daniel Roe
- [AMBER] Amber tutorial Chiara Pallara
- Re: [AMBER] Amber tutorial Jason Swails
- [AMBER] need help to generate parameter file for a small molecule which is covalently bound to the main chain of the protein ARP ARP
- [AMBER] Questions regarding MMPBSA.py Dilraj LAMA
- Re: [AMBER] Loading across GPUs Jason Swails
- Re: [AMBER] Questions regarding MMPBSA.py Bill Miller III
- Re: [AMBER] Questions regarding MMPBSA.py Jason Swails
- Re: [AMBER] Error with umbrella sampling Jason Swails
- Re: [AMBER] Error with umbrella sampling Fabrício Bracht
- Re: [AMBER] Error with umbrella sampling Niel Henriksen
- Re: [AMBER] Error with umbrella sampling Jason Swails
- Re: [AMBER] Loading across GPUs Scott Le Grand
- Re: [AMBER] Loading across GPUs Duke, Robert E Jr
- Re: [AMBER] Loading across GPUs Duke, Robert E Jr
- Re: [AMBER] Error with umbrella sampling Fabrício Bracht
- Re: [AMBER] nvidia settings cuda jobs with pbs? Robert Crovella
- Re: [AMBER] Atomtype for negatively charged O, part 2 FyD
- Re: [AMBER] need help to generate parameter file for a small molecule which is covalently bound to the main chain of the protein FyD
- Re: [AMBER] Atomtype for negatively charged O, part 2 Jesper Sørensen
- Re: [AMBER] nvidia settings cuda jobs with pbs? Jonathan Gough
- [AMBER] MMPBSA.py on single snapshot Kasam, Vinod
- [AMBER] NMR pmemd.cuda input error Larry Olson
- Re: [AMBER] NMR pmemd.cuda input error Jason Swails
- Re: [AMBER] MMPBSA.py on single snapshot Jason Swails
- Re: [AMBER] Loading across GPUs Scott Le Grand
- Re: [AMBER] MMPBSA.py on single snapshot Kasam, Vinod
- Re: [AMBER] Loading across GPUs Duke, Robert E Jr
- Re: [AMBER] IDECOMP does not work with NTB>0 and IMIN=5 ? kurisaki
- [AMBER] IMIN=5 does not work with IDECOMP>0 under NTB=1? kurisaki
- Re: [AMBER] IMIN=5 does not work with IDECOMP>0 under NTB=1? Jason Swails
- [AMBER] performance marawan hussain
- Re: [AMBER] performance Jason Swails
- Re: [AMBER] Atomtype for negatively charged O, part 2 FyD
- Re: [AMBER] performance marawan hussain
- Re: [AMBER] can DSSP program give more information vaibhav dixit
- Re: [AMBER] can DSSP program give more information vaibhav dixit
Thursday, 20 September 2012
- [AMBER] RDF Yanyan MENG
- [AMBER] MMPBSA.py per-residue decomposition Chiara Pallara
- [AMBER] modified nucleotide Krisztina Feher
- Re: [AMBER] performance Jason Swails
- Re: [AMBER] MMPBSA.py per-residue decomposition Jason Swails
- [AMBER] How can I use mixing SCEE values in NAB? 양지현
- Re: [AMBER] question about nmode David A Case
- Re: [AMBER] Antechamber David A Case
- Re: [AMBER] About Langevin dynamics algarithm David A Case
- [AMBER] Difference of results between MMPBSA.py and NAB. Sangmin Lee
- Re: [AMBER] Difference of results between MMPBSA.py and NAB. Jason Swails
- Re: [AMBER] How can I use mixing SCEE values in NAB? Jason Swails
- [AMBER] Difference of results between MMPBSA.py and NAB.(adjusted datas) Sangmin Lee
- Re: [AMBER] can DSSP program give more information Daniel Roe
- Re: [AMBER] Difference of results between MMPBSA.py and NAB.(adjusted datas) Jason Swails
- Re: [AMBER] MMPBSA per-residue Åge Skjevik
- Re: [AMBER] cudaMemcpy GpuBuffer error in pmemd.cuda Fabrício Bracht
- Re: [AMBER] RDF Daniel Roe
- Re: [AMBER] modified nucleotide FyD
- Re: [AMBER] modified nucleotide Carlos Simmerling
- Re: [AMBER] About Langevin dynamics algarithm Mo Chen
- Re: [AMBER] About Langevin dynamics algarithm Mo Chen
- [AMBER] PMEMD and Steered MD with an Additional Restraint Ali M. Naserian-Nik
- Re: [AMBER] performance Ross Walker
- Re: [AMBER] About Langevin dynamics algarithm Brian Radak
- Re: [AMBER] cudaMemcpy GpuBuffer error in pmemd.cuda Ross Walker
- Re: [AMBER] About Langevin dynamics algarithm Mo Chen
- [AMBER] PM3 instead of AM1 in ANTECHAMBER? Shahoei, Seyyedehrezvan
- Re: [AMBER] PMEMD and Steered MD with an Additional Restraint Jason Swails
- Re: [AMBER] About Langevin dynamics algarithm Brian Radak
- Re: [AMBER] modified nucleotide Krisztina Feher
- [AMBER] Create a solution davide.savy.unina.it
- Re: [AMBER] modified nucleotide Krisztina Feher
- Re: [AMBER] Create a solution Jason Swails
- Re: [AMBER] About Langevin dynamics algarithm Mo Chen
- Re: [AMBER] modified nucleotide FyD
- Re: [AMBER] PM3 instead of AM1 in ANTECHAMBER? David A Case
- Re: [AMBER] Create a solution David A Case
- Re: [AMBER] About Langevin dynamics algarithm Brian Radak
- Re: [AMBER] igb=7, 8 incompatible with the ILDN modifications of ff99SB Hai Nguyen
- Re: [AMBER] igb=7, 8 incompatible with the ILDN modifications of ff99SB Hai Nguyen
- Re: [AMBER] cudaMemcpy GpuBuffer error in pmemd.cuda Fabrício Bracht
Friday, 14 September 2012
- Re: [AMBER] GAFFLipid Parameters Gould, Ian R
Thursday, 20 September 2012
- Re: [AMBER] cudaMemcpy GpuBuffer error in pmemd.cuda Ross Walker
- Re: [AMBER] cudaMemcpy GpuBuffer error in pmemd.cuda Fabrício Bracht
- [AMBER] performance marawan hussain
- [AMBER] performance marawan hussain
- Re: [AMBER] performance Jason Swails
- [AMBER] performance marawan hussain
- Re: [AMBER] performance of pmed.cuda.MPI Tru Huynh
Friday, 21 September 2012
- Re: [AMBER] performance of pmed.cuda.MPI Gould, Ian R
- Re: [AMBER] MMPBSA.py per-residue decomposition Chiara Pallara
- Re: [AMBER] performance Jason Swails
- Re: [AMBER] performance of pmed.cuda.MPI Ross Walker
- Re: [AMBER] performance of pmed.cuda.MPI Jonathan Gough
- Re: [AMBER] performance of pmed.cuda.MPI Gould, Ian R
- Re: [AMBER] performance of pmed.cuda.MPI Ross Walker
- Re: [AMBER] performance of pmed.cuda.MPI Jonathan Gough
- Re: [AMBER] performance of pmed.cuda.MPI Ross Walker
- Re: [AMBER] performance of pmed.cuda.MPI Jonathan Gough
- Re: [AMBER] performance of pmed.cuda.MPI Ross Walker
- Re: [AMBER] performance of pmed.cuda.MPI Jonathan Gough
- [AMBER] Fermi and Kepler cards running in parallel Adam Jion
- Re: [AMBER] Fermi and Kepler cards running in parallel Jason Swails
Saturday, 22 September 2012
- Re: [AMBER] query antechamber-reg David A Case
- Re: [AMBER] Fermi and Kepler cards running in parallel Ross Walker
- [AMBER] performance marawan hussain
- Re: [AMBER] performance Jason Swails
- [AMBER] performance marawan hussain
- [AMBER] vlimit exceeded for step 0; vmax********** rosy stone
Sunday, 23 September 2012
- Re: [AMBER] vlimit exceeded for step 0; vmax********** Jason Swails
- [AMBER] MTK++ Error: no active site found Francesco Pietra
- Re: [AMBER] performance of pmed.cuda.MPI Tru Huynh
- Re: [AMBER] MTK++ Error: no active site found Ben Roberts
- Re: [AMBER] MTK++ Error: no active site found Francesco Pietra
- [AMBER] cuda Mary Varughese
- Re: [AMBER] MTK++ Error: no active site found Ben Roberts
- Re: [AMBER] cuda filip fratev
- Re: [AMBER] MTK++ Error: no active site found Francesco Pietra
Monday, 24 September 2012
- Re: [AMBER] cuda Deák Robert
- [AMBER] Fwd: MTK++ Error: no active site found Francesco Pietra
- [AMBER] Problem in nmode analysis of single water molecule by MMPBSA.py Sanjib Paul
- Re: [AMBER] Problem in nmode analysis of single water molecule by MMPBSA.py Jason Swails
- Re: [AMBER] can DSSP program give more information vaibhav dixit
- Re: [AMBER] Problem in nmode analysis of single water molecule by MMPBSA.py David A Case
- Re: [AMBER] cuda Mary Varughese
- Re: [AMBER] cuda Deák Robert
- Re: [AMBER] cuda Ross Walker
- Re: [AMBER] cuda Mary Varughese
- Re: [AMBER] why in TI softcore potential part, 0.01 < clamda < 0.99 ? psu4.uic.edu
- Re: [AMBER] cuda Daniel Roe
- [AMBER] bugfix9 Nadeem A. Vellore
- Re: [AMBER] bugfix9 Jason Swails
- Re: [AMBER] cuda Robert Crovella
- [AMBER] Could not open mdcrd file with mode (r) Zalikha Ibrahim
- [AMBER] help for TMD Yanyan ZHU
- Re: [AMBER] Could not open mdcrd file with mode (r) Daniel Roe
- Re: [AMBER] Could not open mdcrd file with mode (r) Bill Ross
- Re: [AMBER] cuda Mary Varughese
Tuesday, 25 September 2012
- Re: [AMBER] Could not open mdcrd file with mode (r) Zalikha Ibrahim
- [AMBER] puzzles about TMD Yanyan ZHU
- Re: [AMBER] Could not open mdcrd file with mode (r) Jason Swails
- Re: [AMBER] cuda Jason Swails
- [AMBER] thioester-containing proteins (backbone with side chain ) 甄云梅
- [AMBER] Read scee and scnb from topology file in NAB Sangmin Lee
- Re: [AMBER] thioester-containing proteins (backbone with side chain ) FyD
- [AMBER] simulation h a
- [AMBER] Problem with installation amber 9/tleap Deepak Ojha
- Re: [AMBER] Problem with installation amber 9/tleap Ross Walker
- [AMBER] Centering a multimeric protein with solvateOct Jonathan Sheehan
- [AMBER] Running Free Energy calculations for Substrate Binding Vivek Shankar Bharadwaj
- Re: [AMBER] Could not open mdcrd file with mode (r) Bill Ross
- Re: [AMBER] Could not open mdcrd file with mode (r) Bill Ross
- Re: [AMBER] MTK++ Error: no active site found Ben Roberts
- Re: [AMBER] Could not open mdcrd file with mode (r) Gannett, Peter
- Re: [AMBER] MTK++ Error: no active site found Francesco Pietra
- [AMBER] AMBER-Gaussian QM/MM marawan hussain
Wednesday, 26 September 2012
- Re: [AMBER] Could not open mdcrd file with mode (r) Zalikha Ibrahim
- Re: [AMBER] Could not open mdcrd file with mode (r) Zalikha Ibrahim
- Re: [AMBER] Could not open mdcrd file with mode (r) Zalikha Ibrahim
- [AMBER] using antechamber to parapetrize non standard amino acid houcemeddine othman
- [AMBER] Problem related to the RED Tools Sindrila Dutta banik
- [AMBER] problem install Amber in MacOS Albert
- Re: [AMBER] [q4md-fft] Problem related to the installation of RED FyD
- [AMBER] dipole printing in mdout file Sanjib Paul
- Re: [AMBER] using antechamber to parapetrize non standard amino acid FyD
- Re: [AMBER] problem install Amber in MacOS Daniel Roe
- Re: [AMBER] Could not open mdcrd file with mode (r) Daniel Roe
- [AMBER] Running TI calculations on sander.MPI Vivek Shankar Bharadwaj
- Re: [AMBER] Running TI calculations on sander.MPI David A Case
- Re: [AMBER] AMBER-Gaussian QM/MM Andreas Goetz
- [AMBER] questions about Accelerated MD Thomas Evangelidis
- Re: [AMBER] Running TI calculations on sander.MPI Vivek Shankar Bharadwaj
- Re: [AMBER] Antechamber Buback, Clayton (S&T-Student)
- Re: [AMBER] MTK++ Error: no active site found Ben Roberts
- Re: [AMBER] Antechamber David A Case
- Re: [AMBER] questions about Accelerated MD Romelia Salomon
- Re: [AMBER] Could not open mdcrd file with mode (r) Zalikha Ibrahim
- [AMBER] REMD simulation gargi borgohai
Thursday, 27 September 2012
- [AMBER] [q4md-fft] Problem related to the installation of RED Sindrila Dutta banik
- Re: [AMBER] REMD simulation Carlos Simmerling
- Re: [AMBER] [q4md-fft] Problem related to the installation of RED FyD
- [AMBER] MMPBSA error DEBOSTUTI GHOSHDASTIDAR
- Re: [AMBER] Could not open mdcrd file with mode (r) Jason Swails
- Re: [AMBER] MMPBSA error Jason Swails
- Re: [AMBER] Read scee and scnb from topology file in NAB Jason Swails
- [AMBER] Minimizations and Equilibrations for TI Vivek Shankar Bharadwaj
- Re: [AMBER] Minimizations and Equilibrations for TI Brian Radak
- Re: [AMBER] Minimizations and Equilibrations for TI Vivek Shankar Bharadwaj
- [AMBER] TI and number of solvent molecules Fabrício Bracht
- Re: [AMBER] TI and number of solvent molecules Jason Swails
- Re: [AMBER] TI and number of solvent molecules Niel Henriksen
- [AMBER] Large trajectory for cluster analysis in ptraj Kira Armacost
- Re: [AMBER] Large trajectory for cluster analysis in ptraj Daniel Roe
- Re: [AMBER] Large trajectory for cluster analysis in ptraj Kira Armacost
- Re: [AMBER] Large trajectory for cluster analysis in ptraj Daniel Roe
- [AMBER] cudaMemcpy GpuBuffer::Download failed unspecified launch failure Gerald Monard
- Re: [AMBER] Could not open mdcrd file with mode (r) Bill Ross
- [AMBER] Problem with PM6 in sqm Wei Lin
- Re: [AMBER] Large trajectory for cluster analysis in ptraj Kira Armacost
- Re: [AMBER] Large trajectory for cluster analysis in ptraj Ganesh Kamath
- Re: [AMBER] Large trajectory for cluster analysis in ptraj Daniel Roe
- Re: [AMBER] Large trajectory for cluster analysis in ptraj Daniel Roe
- [AMBER] Molecular Dynamic production Anogna
Friday, 28 September 2012
- Re: [AMBER] Problem with PM6 in sqm Gerald Monard
- [AMBER] patching AmberTools 12 failed Francesco Pietra
- [AMBER] Fwd: patching AmberTools 12 failed Francesco Pietra
- [AMBER] the origin of ELEC DV/DL in the case of softcore TI calculation of the solute with no charge by crgmask hironori.kokubo.takeda.com
- Re: [AMBER] patching AmberTools 12 failed Jason Swails
- Re: [AMBER] Molecular Dynamic production Jason Swails
- [AMBER] How to equilibrate only protons, and only side chain Sindrila Dutta banik
- Re: [AMBER] How to equilibrate only protons, and only side chain Carlos Simmerling
- Re: [AMBER] Problem with PM6 in sqm Gerald Monard
- [AMBER] test errors in cuda-enabled amber12 崔幼恬
- Re: [AMBER] Problem with PM6 in sqm Matthew Zwier
- Re: [AMBER] test errors in cuda-enabled amber12 Ross Walker
- [AMBER] Softcore potentials in TI calculations Vivek Shankar Bharadwaj
- Re: [AMBER] cuda Mary Varughese
- Re: [AMBER] Problem with PM6 in sqm Wei Lin
- [AMBER] TI Softcore potentials and SHAKE Kepa K. Burusco
- Re: [AMBER] Problem with PM6 in sqm Brian Radak
- Re: [AMBER] patching AmberTools 12 failed Francesco Pietra
- Re: [AMBER] TI Softcore potentials and SHAKE Brian Radak
- Re: [AMBER] patching AmberTools 12 failed Jason Swails
- Re: [AMBER] patching AmberTools 12 failed Francesco Pietra
- Re: [AMBER] Problem with PM6 in sqm Andreas Goetz
- [AMBER] error while using chamber (AmberTools1.5) to convert charmm psf and pdb to amber crd and top duanbg
Saturday, 29 September 2012
- [AMBER] single residue energy contribution André C. Stiel
- [AMBER] Molecular Dynamic production Anogna
- Re: [AMBER] single residue energy contribution kurisaki
- [AMBER] Installation of Parallel version of Amber Sindrila Dutta banik
- [AMBER] Installation problem of AMBER12 Catein Catherine
- Re: [AMBER] Installation problem of AMBER12 Jan-Philip Gehrcke
- Re: [AMBER] Molecular Dynamic production David A Case
- Re: [AMBER] Large trajectory for cluster analysis in ptraj Kira Armacost
- Re: [AMBER] Installation of Parallel version of Amber David A Case
Sunday, 30 September 2012
- Re: [AMBER] Could not open mdcrd file with mode (r) Zalikha Ibrahim
- Re: [AMBER] TI Softcore potentials and SHAKE David A Case
- Re: [AMBER] Problem related to the parallel installation og Amber11 David A Case

Last message date: Sun Sep 30 2012 - 19:30:03 PDT
Archived on: Mon Dec 23 2024 - 05:54:34 PST

Amber Archive Sep 2012 by date