Amber Archive Jun 2014 by messages with attachments
574 messages
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Starting
Sun Jun 01 2014 - 03:00:02 PDT,
Ending
Mon Jun 30 2014 - 14:30:02 PDT
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Re: [AMBER] error in plot of interaction energy in xmgrace
Soumendranath Bhakat
(Sun Jun 01 2014 - 13:24:11 PDT)
wil_both_m184v_allenergy.JPG
(303426 bytes)
[AMBER] Regarding molecule's breaking during simulation.
richa anand
(Mon Jun 02 2014 - 04:52:09 PDT)
SIMULATION.pptx
(500650 bytes)
[AMBER] mmpbsa.py
zahra khatti
(Mon Jun 02 2014 - 07:54:40 PDT)
_MMPBSA_pb.mdin
(306 bytes)
Re: [AMBER] Error in cpptraj remlog command
Daniel Roe
(Tue Jun 03 2014 - 12:20:05 PDT)
repidx.jpg
(588484 bytes)
[AMBER] MTKPP installation error
Kshatresh Dutta Dubey
(Tue Jun 03 2014 - 12:47:12 PDT)
install.log
(2918 bytes)
Re: [AMBER] MTKPP installation error
Kshatresh Dutta Dubey
(Tue Jun 03 2014 - 13:04:09 PDT)
log
(9252 bytes)
[AMBER] RDF Plot
zahra khatti
(Wed Jun 04 2014 - 08:04:57 PDT)
06-04_19:22:08.png
(104653 bytes)
[AMBER] Fw: RDF Plot
zahra khatti
(Wed Jun 04 2014 - 08:13:45 PDT)
06-04_19:22:08.png
(104653 bytes)
Re: [AMBER] MMPBSA error
zahra khatti
(Wed Jun 04 2014 - 11:43:38 PDT)
inpcrd.tar.gz
(576738 bytes)
Re: [AMBER] Analysis of CHARMM DNA trajectory using nastruct
Daniel Roe
(Wed Jun 04 2014 - 12:06:06 PDT)
AxisType.mod.cpp
(14511 bytes)
Re: [AMBER] MMPBSA error
zahra khatti
(Thu Jun 05 2014 - 00:28:06 PDT)
inpcrd.tar.gz
(576738 bytes)
Re: [AMBER] Free Energy Calculation of Zn-containing protein-peptides using MMPBSA.py
Senthil Natesan
(Tue Jun 10 2014 - 11:08:01 PDT)
MMPBSA_complex.txt
(33560 bytes)
[AMBER] restarting MDs generated in Amber10 with Amber12
Silvia Bonomo
(Wed Jun 11 2014 - 01:52:29 PDT)
image001.gif
(3657 bytes)
Re: [AMBER] QM/MMPBSA
John Smith
(Wed Jun 11 2014 - 09:53:15 PDT)
_MMPBSA_receptor_gb.mdout.0
(8692 bytes)
_MMPBSA_gb_qmmm_com.mdin
(227 bytes)
_MMPBSA_gb_qmmm_lig.mdin
(221 bytes)
_MMPBSA_gb_qmmm_rec.mdin
(223 bytes)
protein.pdb
(550316 bytes)
LIG.pdb
(4538 bytes)
[AMBER] GLYCAM parameter ATOM TYPE
Soumendranath Bhakat
(Wed Jun 11 2014 - 11:54:15 PDT)
rec.pdb
(81042 bytes)
[AMBER] Magnesium FATAL error
Soumendranath Bhakat
(Thu Jun 12 2014 - 01:46:00 PDT)
rec.pdb
(348244 bytes)
Re: [AMBER] Query about QM/MM calculation using Amber/Gaussian interface
Kshatresh Dutta Dubey
(Fri Jun 13 2014 - 07:58:59 PDT)
old.gau_job.inp
(312630 bytes)
mm.in
(310 bytes)
[AMBER] sebomd and qmmm2 test failing in serial/parallel for Amber14
余青芬
(Sat Jun 14 2014 - 23:26:54 PDT)
sebomd_MNDO_dimethylether_serial_yu.rar
(4161 bytes)
sebomd_DC_water32_parallel_yu.rar
(6912 bytes)
Re: [AMBER] Derive charge of multiple molecules
sunita gupta
(Fri Jun 20 2014 - 22:29:14 PDT)
lig2.mol2
(4730 bytes)
[AMBER] tleap using GLYCAM force field
Shreeramesh
(Mon Jun 23 2014 - 05:00:49 PDT)
rec.pdb
(6605 bytes)
Re: [AMBER] metal ion parameterisation problem
Kshatresh Dutta Dubey
(Mon Jun 23 2014 - 08:02:06 PDT)
MCPB.tar.bz2
(216138 bytes)
Re: [AMBER] metal ion parameterisation problem
Pengfei Li
(Mon Jun 23 2014 - 11:53:46 PDT)
protein_fixed_2.pdb
(240826 bytes)
[AMBER] tleap for gammacyclodextrin-Reg.
Shreeramesh
(Tue Jun 24 2014 - 08:18:25 PDT)
rec.pdb
(8972 bytes)
com_solvated.pdb
(211450 bytes)
[AMBER] Fwd: problem while USING GLYCAM for Gammacyclodextrin-Reg.
Shreeramesh
(Thu Jun 26 2014 - 05:46:31 PDT)
rec.pdb
(6988 bytes)
tleap.all
(852 bytes)
com_solvated.pdb
(211478 bytes)
[AMBER] No VDWAALS EEL in PB MMPBSA.py job
JPB
(Fri Jun 27 2014 - 08:27:25 PDT)
mmpbsa.in
(201 bytes)
_MMPBSA_info
(2956 bytes)
_MMPBSA_complex_pb.mdout.5
(319824 bytes)
FINAL_RESULTS_MMPBSA.dat
(4643 bytes)
Re: [AMBER] Early termination of parallel MD
Anna Bauß
(Mon Jun 30 2014 - 01:32:04 PDT)
anna_bauss.vcf
(348 bytes)
Last message date
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Mon Jun 30 2014 - 14:30:02 PDT
Archived on
: Mon Dec 02 2024 - 05:54:58 PST
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