Amber Archive Apr 2018: by date

Saturday, 31 March 2018
- Re: [AMBER] Help with mdcrd in VMD Abdul-Rashid III Sampaco
Sunday, 1 April 2018
- Re: [AMBER] Query for force field parameters of 'R' and 'S' enantiomers Chetna Tyagi
- [AMBER] superimpose two atoms in cpptraj Mark Rance
- Re: [AMBER] Query for force field parameters of 'R' and 'S' enantiomers David A Case
- Re: [AMBER] superimpose two atoms in cpptraj David A Case
- [AMBER] ZnS force field parameters roja rahmani
Monday, 2 April 2018
- [AMBER] no output results for heating process wangjy.dicp.ac.cn
- Re: [AMBER] no output results for heating process Carlos Simmerling
- Re: [AMBER] ZnS force field parameters David A Case
- Re: [AMBER] Problem with parallel install Maria Clelia Milletti
Tuesday, 3 April 2018
- Re: [AMBER] no output results for heating process David A Case
- [AMBER] Fwd: Postdoctoral Positions in Computational Biophysics at Westlake University Pengfei Li
- Re: [AMBER] center of mass restraint in pmemd.cuda Rajarshi Roy
Wednesday, 4 April 2018
- Re: [AMBER] Query for force field parameters of 'R' and 'S' enantiomers FyD
- Re: [AMBER] Query for force field parameters of 'R' and 'S' enantiomers FyD
- [AMBER] Converting gromacs TRX file to mdcrd.nc and mdvel.nc Mohd Farid Ismail
- [AMBER] RNA with Amber16 Elisa FREZZA
- [AMBER] A Problem about Alanine Scan of Proline 忠彦
- Re: [AMBER] Query for force field parameters of 'R' and 'S' enantiomers Carlos Simmerling
- Re: [AMBER] RNA with Amber16 Christina Bergonzo
- [AMBER] When did SCEE and SCNB make it into the force-field files Karl Kirschner
- [AMBER] Are the equations for FF14SB and FF15IPQ same or different Dmitry Suplatov
- Re: [AMBER] Are the equations for FF14SB and FF15IPQ same or different David A Case
- [AMBER] parmed CharmmError: Could not convert dihedral phase to <type 'float'> Sadegh Faramarzi Ganjabad
- Re: [AMBER] When did SCEE and SCNB make it into the force-field files David Cerutti
- [AMBER] Changing box size M Conte
Thursday, 5 April 2018
- [AMBER] Fix for fixed sized cmd in nab Åke Sandgren
- [AMBER] Query about Constant pH cpout file Saikat Dutta chowdhury
- Re: [AMBER] Changing box size David A Case
- Re: [AMBER] Fix for fixed sized cmd in nab Åke Sandgren
- Re: [AMBER] Query about Constant pH cpout file Cruzeiro,Vinicius Wilian D
- Re: [AMBER] When did SCEE and SCNB make it into the force-field files Ross Walker
- [AMBER] Replica Exchange: an illegal memory access was encountered launching kernel kClearForces Jason Ku Wang
- [AMBER] Calculate minimum distance between two groups of atoms David Sáez
- Re: [AMBER] Calculate minimum distance between two groups of atoms Daniel Roe
- [AMBER] Replica Exchange: an illegal memory access was encountered launching kernel kClearForces Jason Ku Wang
- [AMBER] Temperatured-Based Replica Exchange: an illegal memory access was encountered launching kernel kClearForces Jason Ku Wang
- Re: [AMBER] When did SCEE and SCNB make it into the force-field files Karl Kirschner
Friday, 6 April 2018
- [AMBER] Questions about SEBOMD with Divide and Conqure method Mingyuan_xu
- [AMBER] Questions about SEBOMD with Divide and Conqure method Mingyuan
- [AMBER] ERROR TUTORIAL AMBER --- Step 3.3.3) "Visualizing the trajectories with VMD" Edjan Silva
- Re: [AMBER] ERROR TUTORIAL AMBER --- Step 3.3.3) "Visualizing the trajectories with VMD" Diego Gomes
- Re: [AMBER] Questions about SEBOMD with Divide and Conqure method Gerald Monard
Saturday, 7 April 2018
- [AMBER] atomic radius data in amber library Rakesh Srivastava
- Re: [AMBER] Calculate minimum distance between two groups of atoms David Sáez
- Re: [AMBER] ERROR TUTORIAL AMBER --- Step 3.3.3) "Visualizing the trajectories with VMD" David A Case
- Re: [AMBER] atomic radius data in amber library David A Case
- Re: [AMBER] atomic radius data in amber library Rakesh Srivastava
Sunday, 8 April 2018
- [AMBER] MMGBSA calculation for complex with two ligangs using three trajectoris cuiyinglukitty
- [AMBER] RED Server deriving charges for hybrid molecule using GLYCAM ff Neha Gandhi
Monday, 9 April 2018
- [AMBER] Unable to perform MD because of Fortran runtime error: End of file Sehrish Naz
- [AMBER] Extracting forces from the mdcrd file Nikolay N. Kuzmich
- Re: [AMBER] Extracting forces from the mdcrd file Daniel Roe
- Re: [AMBER] Unable to perform MD because of Fortran runtime error: End of file David A Case
- Re: [AMBER] Fix for fixed sized cmd in nab David A Case
- Re: [AMBER] parmed CharmmError: Could not convert dihedral phase to <type 'float'> David A Case
- Re: [AMBER] Amber16+AT17: Several checks failing w/Intel Parallel Studio XE 2018.1 David A Case
- Re: [AMBER] Extracting forces from the mdcrd file Nikolay N. Kuzmich
- Re: [AMBER] Extracting forces from the mdcrd file Daniel Roe
- [AMBER] residue looks like it is not a part of protein Thakur, Abhishek
- [AMBER] protons Carlos Romero
- Re: [AMBER] residue looks like it is not a part of protein David A Case
- Re: [AMBER] protons David A Case
- Re: [AMBER] residue looks like it is not a part of protein Rajarshi Roy
- Re: [AMBER] protons Carlos Romero
- [AMBER] Regarding input files Midhun K Madhu
Tuesday, 10 April 2018
- Re: [AMBER] Extracting forces from the mdcrd file Nikolay N. Kuzmich
- Re: [AMBER] Regarding input files David A Case
- Re: [AMBER] RED Server deriving charges for hybrid molecule using GLYCAM ff FyD
- Re: [AMBER] Extracting forces from the mdcrd file Daniel Roe
- Re: [AMBER] Count water in active site Daniel Roe
- Re: [AMBER] Volume occupied during MD Daniel Roe
- Re: [AMBER] Resume AMD simulation Daniel Roe
- Re: [AMBER] Calculate water density in the protein water channel by Amber 16 Daniel Roe
- Re: [AMBER] Converting gromacs TRX file to mdcrd.nc and mdvel.nc Daniel Roe
- Re: [AMBER] Calculate minimum distance between two groups of atoms Daniel Roe
- Re: [AMBER] Regarding input files Daniel Roe
- Re: [AMBER] AMBER Digest, Vol 2256, Issue 1 Sehrish Naz
- [AMBER] PB calculation is failing varun dewaker
- Re: [AMBER] parmed CharmmError: Could not convert dihedral phase to <type 'float'> Sadegh Faramarzi Ganjabad
- [AMBER] Cpptraj and Sander Question Portillo, Jennifer
Wednesday, 11 April 2018
- [AMBER] Problem building Amber16 with -cuda Ryan Novosielski
- [AMBER] ATP hydrolysis Abhilash J
- [AMBER] Thioester Bond:leap Aravind Ravichandran
- [AMBER] Problem in disance restraints for atom groups Huan He
- Re: [AMBER] Problem in disance restraints for atom groups Huan He
- Re: [AMBER] Cpptraj and Sander Question David A Case
- Re: [AMBER] Problem building Amber16 with -cuda David A Case
- Re: [AMBER] Thioester Bond:leap David A Case
- Re: [AMBER] Problem in disance restraints for atom groups David A Case
- Re: [AMBER] Extracting forces from the mdcrd file Nikolay N. Kuzmich
- Re: [AMBER] Problem in disance restraints for atom groups Huan He
- [AMBER] MMPBSA runs GB but fails in PB for RNA-ligand complex Kasprzak, Wojciech (NIH/NCI) [C]
- Re: [AMBER] Problem building Amber16 with -cuda Ryan Novosielski
- Re: [AMBER] Problem building Amber16 with -cuda Ryan Novosielski
- Re: [AMBER] MMPBSA runs GB but fails in PB for RNA-ligand complex Ray Luo
- Re: [AMBER] MMPBSA runs GB but fails in PB for RNA-ligand complex Kasprzak, Wojciech (NIH/NCI) [C]
- Re: [AMBER] MMPBSA runs GB but fails in PB for RNA-ligand complex Ray Luo
- [AMBER] Help with building a non-standard RNA structure Debostuti Ghoshdastidar
Thursday, 12 April 2018
- [AMBER] Ambertools17 error: 3D-RISM calculation Fabian Herrera Olivares
- Re: [AMBER] Ambertools17 error: 3D-RISM calculation Leena Aggarwal
- Re: [AMBER] Ambertools17 error: 3D-RISM calculation David A Case
- [AMBER] How can I run PMEMD with multiple distance restraints? Markowska
- [AMBER] MM-GBSA on pH constant MD simulations Giovanni Grazioso
- Re: [AMBER] ERROR TUTORIAL AMBER --- Step 3.3.3) "Visualizing the trajectories with VMD" Edjan Silva
- Re: [AMBER] Extracting forces from the mdcrd file Daniel Roe
- [AMBER] Simulation between DNA and small molecules. Edjan Silva
- Re: [AMBER] residue looks like it is not a part of protein Thakur, Abhishek
- Re: [AMBER] residue looks like it is not a part of protein Carlos Simmerling
- Re: [AMBER] How can I run PMEMD with multiple distance restraints? David A Case
- Re: [AMBER] Simulation between DNA and small molecules. David A Case
- [AMBER] Building Amber16 CPU with Intel Compiler and GPU with GNU Compiler vs. MPI Ryan Novosielski
Friday, 13 April 2018
- [AMBER] Two-Dimensional Replica Exchange in AMBER Jason Ku Wang
- Re: [AMBER] Two-Dimensional Replica Exchange in AMBER Cruzeiro,Vinicius Wilian D
- Re: [AMBER] Two-Dimensional Replica Exchange in AMBER Daniel Roe
- Re: [AMBER] Building Amber16 CPU with Intel Compiler and GPU with GNU Compiler vs. MPI Daniel Roe
- [AMBER] Replica exchange in explicit solvent Maya Hauss
- Re: [AMBER] Replica exchange in explicit solvent Cruzeiro,Vinicius Wilian D
- Re: [AMBER] Extracting forces from the mdcrd file Nikolay N. Kuzmich
- [AMBER] "bad atom type: DU" error Sharon D. Morris
- [AMBER] Amber94 charges for neutral amino acids Rinsha Chk
- Re: [AMBER] "bad atom type: DU" error Elvis Martis
- Re: [AMBER] Amber94 charges for neutral amino acids FyD
Saturday, 14 April 2018
- [AMBER] md simulation of modified nucleotides in RNA leila karami
- [AMBER] GPU Atila Petrosian
- Re: [AMBER] GPU Scott Brozell
- Re: [AMBER] Building Amber16 CPU with Intel Compiler and GPU with GNU Compiler vs. MPI Scott Brozell
- Re: [AMBER] md simulation of modified nucleotides in RNA David A Case
- Re: [AMBER] GPU Atila Petrosian
Sunday, 15 April 2018
- [AMBER] (pmemd.cuda.MPI) Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Amen Shamim
- Re: [AMBER] (pmemd.cuda.MPI) Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL David A Case
- Re: [AMBER] GPU Setyanto Md
- Re: [AMBER] Simple normal mode analysis in amber Lorena.Rosaleny.uv.es
Monday, 16 April 2018
- [AMBER] query regarding nonlinear pbsa Rakesh Srivastava
- Re: [AMBER] Simulation between DNA and small molecules. Edjan Silva
- Re: [AMBER] Simple normal mode analysis in amber David A Case
- [AMBER] Regarding AuCl force field Aashish Bhatt
- Re: [AMBER] GPU Atila Petrosian
- Re: [AMBER] Simulation between DNA and small molecules. Edjan Silva
- Re: [AMBER] GPU David Cerutti
- Re: [AMBER] GPU Scott Brozell
- Re: [AMBER] Cpptraj and Sander Question Portillo, Jennifer
- [AMBER] Configure cuda Kadir Ozcan
- [AMBER] convert psf to prmtop Ashutosh Shandilya
- Re: [AMBER] Configure cuda David A Case
- Re: [AMBER] convert psf to prmtop David A Case
- Re: [AMBER] Regarding AuCl force field David A Case
- Re: [AMBER] md simulation of modified nucleotides in RNA FyD
Tuesday, 17 April 2018
- Re: [AMBER] convert psf to prmtop Jason Swails
- Re: [AMBER] Replica exchange in explicit solvent Maya Hauss
- [AMBER] Weight the xyz components of restraints Huan He
- Re: [AMBER] Simple normal mode analysis in amber Lorena.Rosaleny.uv.es
- Re: [AMBER] Replica exchange in explicit solvent Cruzeiro,Vinicius Wilian D
- Re: [AMBER] Simple normal mode analysis in amber David A Case
- [AMBER] QMMM Replica exchange with TeraChem Raimon Fabregat
- [AMBER] How fast is Amber's new GPU code? Are CPUs ever coming back? David Cerutti
- Re: [AMBER] Configure cuda (David A Case) Kadir Ozcan
- Re: [AMBER] How fast is Amber's new GPU code? Are CPUs ever coming back? David A Case
- Re: [AMBER] Configure cuda (David A Case) David A Case
- [AMBER] Release of Amber18 and AmberTools18 David A Case
- [AMBER] Multisander: No scale up Aravind Ravichandran
Wednesday, 18 April 2018
- Re: [AMBER] Multisander: No scale up David A Case
- Re: [AMBER] How fast is Amber's new GPU code? Are CPUs ever coming back? Ross Walker
- Re: [AMBER] Replica exchange in explicit solvent Maya Hauss
- Re: [AMBER] QMMM Replica exchange with TeraChem Goetz, Andreas
- Re: [AMBER] Regarding AuCl force field Pengfei Li
- [AMBER] How to solve the problem of molecule box jumping? golshan bakrani
Thursday, 19 April 2018
- [AMBER] Brand new GPU card testing Nikolay N. Kuzmich
- Re: [AMBER] Simple normal mode analysis in amber Lorena.Rosaleny.uv.es
- [AMBER] Python installation while installing AmberTools18 Debostuti Ghoshdastidar
- [AMBER] Error generating gau_job.inp Giovanni Grazioso
- [AMBER] eCheminfo Milano July 16-29, Training and Innovation Course in Drug Design 2018, bursary and early-bird deadline ending soon Thomas Exner
- Re: [AMBER] Brand new GPU card testing Ross Walker
- Re: [AMBER] Python installation while installing AmberTools18 David A Case
- Re: [AMBER] Configure cuda Kadir Ozcan
- [AMBER] Error compiling AmberTools18 cpptraj with Intel 16 Niel Henriksen
- [AMBER] native contacts Sowmya Indrakumar
- [AMBER] Aligning frames and printing pdb files Christopher Warren
- Re: [AMBER] Aligning frames and printing pdb files David A Case
- [AMBER] mac installation problem Jiyong Su
Friday, 20 April 2018
- [AMBER] installation problem wuxc
- [AMBER] NEB simulations: Inputs from TMD ? Aravind Ravichandran
- [AMBER] NEB simulations: Inputs from TMD ? Aravind Ravichandran
- Re: [AMBER] Brand new GPU card testing Nikolay N. Kuzmich
- Re: [AMBER] mac installation problem David A Case
- Re: [AMBER] NEB simulations: Inputs from TMD ? Carlos Simmerling
- Re: [AMBER] installation problem David A Case
- Re: [AMBER] Error compiling AmberTools18 cpptraj with Intel 16 David A Case
- Re: [AMBER] Configure cuda David A Case
- Re: [AMBER] Error compiling AmberTools18 cpptraj with Intel 16 Daniel Roe
- [AMBER] Amber18 and Amber14 Günther H.J. Peters
- Re: [AMBER] Amber18 and Amber14 David A Case
- Re: [AMBER] Error compiling AmberTools18 cpptraj with Intel 16 Niel Henriksen
- [AMBER] pmemd.cuda error; Exiting due to the presence of inconsistent SHAKEH hydrogen clusters Sadegh Faramarzi Ganjabad
- [AMBER] pH as a Dimension in Multidimensional (2D) Replica Exchange Jason Ku Wang
- Re: [AMBER] pH as a Dimension in Multidimensional (2D) Replica Exchange Cruzeiro,Vinicius Wilian D
- Re: [AMBER] Brand new GPU card testing Ross Walker
- [AMBER] accelerated MD cudaMemcpy GpuBuffer::Download failed an illegal memory access was encountered Ashutosh Shandilya
- Re: [AMBER] accelerated MD cudaMemcpy GpuBuffer::Download failed an illegal memory access was encountered David Cerutti
- [AMBER] How to solve the problem of molecule box jumping? g.bakrani.sci.ui.ac.ir
Saturday, 21 April 2018
- Re: [AMBER] NEB simulations: Inputs from TMD ? Aravind Ravichandran
- Re: [AMBER] accelerated MD cudaMemcpy GpuBuffer::Download failed an illegal memory access was encountered David A Case
- Re: [AMBER] pmemd.cuda error; Exiting due to the presence of inconsistent SHAKEH hydrogen clusters David A Case
- Re: [AMBER] How to solve the problem of molecule box jumping? Daniel Roe
- [AMBER] Constant Redox potential MD simulations Fernando Ogata
Sunday, 22 April 2018
- Re: [AMBER] mac installation problem Jiyong Su
- Re: [AMBER] mac installation problem Jiyong Su
- Re: [AMBER] Constant Redox potential MD simulations Cruzeiro,Vinicius Wilian D
- [AMBER] Jumping from simulation box g.bakrani.sci.ui.ac.ir
- Re: [AMBER] mac installation problem Hai Nguyen
- Re: [AMBER] mac installation problem Jiyong Su
Monday, 23 April 2018
- Re: [AMBER] Brand new GPU card testing Nikolay N. Kuzmich
- [AMBER] average between structures with different residue numbering Rosellen, Martin
- [AMBER] Amber18 and Titan V graphic cards Nikolay N. Kuzmich
- Re: [AMBER] Amber18 and Titan V graphic cards David Cerutti
- Re: [AMBER] average between structures with different residue numbering Daniel Roe
- Re: [AMBER] Jumping from simulation box Daniel Roe
- [AMBER] Amino acid GROMACS topology file roja rahmani
- Re: [AMBER] average between structures with different residue numbering Rosellen, Martin
- Re: [AMBER] average between structures with different residue numbering Daniel Roe
- Re: [AMBER] average between structures with different residue numbering Rosellen, Martin
- Re: [AMBER] average between structures with different residue numbering Daniel Roe
- Re: [AMBER] average between structures with different residue numbering Rosellen, Martin
- Re: [AMBER] average between structures with different residue numbering Rosellen, Martin
- Re: [AMBER] pmemd.cuda error; Exiting due to the presence of inconsistent SHAKEH hydrogen clusters Sadegh Faramarzi Ganjabad
- Re: [AMBER] Configure cuda Kadir Ozcan
- Re: [AMBER] Simple normal mode analysis in amber Lorena.Rosaleny.uv.es
- Re: [AMBER] Amino acid GROMACS topology file roja rahmani
- Re: [AMBER] Amino acid GROMACS topology file David A Case
- Re: [AMBER] Configure cuda David A Case
- Re: [AMBER] Simple normal mode analysis in amber David A Case
- Re: [AMBER] Amino acid GROMACS topology file roja rahmani
- [AMBER] Problem with g++ compiler with boost (AmberTools18) Abdul-Rashid III Sampaco
Tuesday, 24 April 2018
- [AMBER] Charmm36 modified forcefield in Amber Midhun K Madhu
- [AMBER] PMF analysis Tousif Hossen
- Re: [AMBER] Problem with g++ compiler with boost (AmberTools18) David A Case
- Re: [AMBER] Charmm36 modified forcefield in Amber David A Case
- Re: [AMBER] PMF analysis David A Case
- [AMBER] Trouble Running/Understanding Wavelet Analysis Moataz Noureddine
- [AMBER] Atom position changes when setting up QM/MM calculation James Kress
- [AMBER] Parmchk roja rahmani
- [AMBER] Issue running alanine scanning Núbia Prates
- Re: [AMBER] Atom position changes when setting up QM/MM calculation David A Case
- Re: [AMBER] Parmchk David A Case
- Re: [AMBER] Issue running alanine scanning David A Case
- Re: [AMBER] Parmchk roja rahmani
- Re: [AMBER] Parmchk Premila Samuel Mohan Dass
- Re: [AMBER] Atom position changes when setting up QM/MM calculation Goetz, Andreas
Wednesday, 25 April 2018
- [AMBER] Boost not linking when compiling on Mac Gustaf Olsson
- [AMBER] Analyzing Multidimensional REMD Simulations Jason Ku Wang
- [AMBER] Call for Papers, GCC 2018, 14th German Conference on Chemoinformatics Stefan.Guessregen.sanofi.com
- [AMBER] topology file roja rahmani
- Re: [AMBER] Analyzing Multidimensional REMD Simulations Christina Bergonzo
- Re: [AMBER] Boost not linking when compiling on Mac David A Case
- Re: [AMBER] Boost not linking when compiling on Mac Gustaf Olsson
- [AMBER] simulation with duration of 5000 Ps Edjan Silva
- Re: [AMBER] PMF analysis Tousif Hossen
- Re: [AMBER] simulation with duration of 5000 Ps Gustaf Olsson
- [AMBER] Paramfit issues - Improvement of R^2 value Alechania Misturini
- Re: [AMBER] Boost not linking when compiling on Mac Stephan Schott
- Re: [AMBER] simulation with duration of 5000 Ps Edjan Silva
- [AMBER] QM/MM-MD charges Thakur, Abhishek
- Re: [AMBER] Problem with g++ compiler with boost (AmberTools18) Stephan Schott
- Re: [AMBER] Atom position changes when setting up QM/MM calculation James Kress
- Re: [AMBER] Issue running alanine scanning Núbia Prates
- Re: [AMBER] QM/MM-MD charges Goetz, Andreas
- Re: [AMBER] Problem with g++ compiler with boost (AmberTools18) Abdul-Rashid III Sampaco
- [AMBER] Solvateoct Distance Parameter Kung, Ryan
- Re: [AMBER] Problem with g++ compiler with boost (AmberTools18) Stephan Schott
- Re: [AMBER] Boost not linking when compiling on Mac Hai Nguyen
- [AMBER] Multi-Dimensional REMD: rem.log shows exchanges along Hamiltonian dimension, but .mdout files do not Jason Ku Wang
- Re: [AMBER] Multi-Dimensional REMD: rem.log shows exchanges along Hamiltonian dimension, but .mdout files do not Cruzeiro,Vinicius Wilian D
- [AMBER] AmberError: FLAG ATOMIC_NUMBER Sharon D. Morris
Thursday, 26 April 2018
- Re: [AMBER] Boost not linking when compiling on Mac Gustaf Olsson
- Re: [AMBER] Boost not linking when compiling on Mac Stephan Schott
- [AMBER] Simulation of bilayer with negative pressure Debostuti Ghoshdastidar
- Re: [AMBER] Problem with g++ compiler with boost (AmberTools18) Abdul-Rashid III Sampaco
- Re: [AMBER] Boost not linking when compiling on Mac Gustaf Olsson
- Re: [AMBER] Boost not linking when compiling on Mac Gustaf Olsson
- [AMBER] packmol-memgen and parmed packages import error Chetna Tyagi
- Re: [AMBER] packmol-memgen and parmed packages import error Stephan Schott
- Re: [AMBER] packmol-memgen and parmed packages import error Chetna Tyagi
- Re: [AMBER] topology file David A Case
- Re: [AMBER] Amber18 and Titan V graphic cards Nikolay N. Kuzmich
- Re: [AMBER] Issue running alanine scanning pancham lal Gupta
- Re: [AMBER] AMBER Digest, Vol 2271, Issue 1 Kadir Ozcan
- Re: [AMBER] AMBER Digest, Vol 2271, Issue 1 David A Case
- Re: [AMBER] Boost not linking when compiling on Mac Stephan Schott
- Re: [AMBER] Trouble Running/Understanding Wavelet Analysis Daniel Roe
- Re: [AMBER] Boost not linking when compiling on Mac David A Case
- [AMBER] QM/MM-MD Mulliken Charge calculation output atom name changed Thakur, Abhishek
- Re: [AMBER] Boost not linking when compiling on Mac Hai Nguyen
- Re: [AMBER] Configure cuda Kadir Ozcan
- Re: [AMBER] QM/MM-MD Mulliken Charge calculation output atom name changed Goetz, Andreas
- Re: [AMBER] QM/MM-MD Mulliken Charge calculation output atom name changed Thakur, Abhishek
- [AMBER] Amber Lipid Force Field Tutorial: update? Matthias.Nachtschatt.csiro.au
- Re: [AMBER] Boost not linking when compiling on Mac Gustaf Olsson
Friday, 27 April 2018
- [AMBER] Suggestions to pick up right methodology anu chandra
- Re: [AMBER] Boost not linking when compiling on Mac Stephan Schott
- Re: [AMBER] Configure cuda David A Case
- Re: [AMBER] Boost not linking when compiling on Mac Gustaf Olsson
- [AMBER] Fwd: Paramfit issues - Improvement of R^2 value. Alechania Misturini
- Re: [AMBER] Fwd: Paramfit issues - Improvement of R^2 value. David Cerutti
- [AMBER] Segmentation fault - invalid memory reference, during the minimization Nikolay N. Kuzmich
- Re: [AMBER] Segmentation fault - invalid memory reference, during the minimization David A Case
- Re: [AMBER] Multi-Dimensional REMD: rem.log shows exchanges along Hamiltonian dimension, but .mdout files do not Jason Ku Wang
- Re: [AMBER] Boost not linking when compiling on Mac Scott Brozell
- Re: [AMBER] Multi-Dimensional REMD: rem.log shows exchanges along Hamiltonian dimension, but .mdout files do not Cruzeiro,Vinicius Wilian D
- Re: [AMBER] Multi-Dimensional REMD: rem.log shows exchanges along Hamiltonian dimension, but .mdout files do not Jason Ku Wang
Saturday, 28 April 2018
- [AMBER] Forces on atoms Yuliana Bosken
- [AMBER] Continuous hydrogen bond time correlation function S(t) Tousif Hossen
- Re: [AMBER] Forces on atoms David A Case
- [AMBER] variety of errors in membrane/umbrella sampling simulations Baker, Joseph
- [AMBER] problem with membrane embedding Mohammad Salem
- Re: [AMBER] variety of errors in membrane/umbrella sampling simulations Stephan Schott
- Re: [AMBER] problem with membrane embedding Stephan Schott
- Re: [AMBER] variety of errors in membrane/umbrella sampling simulations Baker, Joseph
Sunday, 29 April 2018
- Re: [AMBER] problem with membrane embedding Gould, Ian R
- Re: [AMBER] variety of errors in membrane/umbrella sampling simulations Gould, Ian R
- [AMBER] GTX 1080Ti Problem. 汪盛
- Re: [AMBER] GTX 1080Ti Problem. David Cerutti
- Re: [AMBER] variety of errors in membrane/umbrella sampling simulations Baker, Joseph
- Re: [AMBER] variety of errors in membrane/umbrella sampling simulations David A Case
- Re: [AMBER] variety of errors in membrane/umbrella sampling simulations Baker, Joseph
- Re: [AMBER] variety of errors in membrane/umbrella sampling simulations David Cerutti
- Re: [AMBER] variety of errors in membrane/umbrella sampling simulations Baker, Joseph
Monday, 30 April 2018
- Re: [AMBER] variety of errors in membrane/umbrella sampling simulations Stephan Schott
- [AMBER] QM/MM minimization issue using sander (AMBER 18) Abhilash J
- Re: [AMBER] topology file roja rahmani
- [AMBER] MMPBSA.py.MPI TypeError when using &pb Eiros Zamora, Juan
- [AMBER] Thermodynamic integration with sander + using nosoftcore Khabiri, Morteza
- [AMBER] Cremer Pucker values using Pytraj Vivek Bharadwaj
- Re: [AMBER] Cremer Pucker values using Pytraj Hai Nguyen
- Re: [AMBER] Thermodynamic integration with sander + using nosoftcore David A Case
- Re: [AMBER] Fwd: Paramfit issues - Improvement of R^2 value. David Cerutti

Last message date: Mon Apr 30 2018 - 20:30:01 PDT
Archived on: Wed May 08 2024 - 05:55:29 PDT

Amber Archive Apr 2018 by date