Amber Archive Jan 2012 by messages with attachments
517 messages
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Starting
Sat Dec 31 2011 - 17:30:03 PST,
Ending
Tue Jan 31 2012 - 19:30:02 PST
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[AMBER] Using antechamber -Heme molecule
יוכבד
(Mon Jan 02 2012 - 03:24:26 PST)
NewHeme_gaff.prep
(6277 bytes)
Re: [AMBER] how to set the dist.RST file in SMD using Amber11?
Adrian Roitberg
(Tue Jan 03 2012 - 17:50:50 PST)
dist.RST.orig
(1496 bytes)
Re: [AMBER] Which method is the best way to solve metalloprotein?MCPB or Only consider Electrostatic and VDW
JiYuan Liu
(Wed Jan 04 2012 - 00:07:08 PST)
calib.xml
(8688 bytes)
UNK.log
(110756 bytes)
Re: [AMBER] chamber-fortran runtime error
colvin
(Wed Jan 04 2012 - 01:23:45 PST)
fail.psf
(2525 bytes)
pass.psf
(2531 bytes)
[AMBER] ptaj: RMSD
George Tzotzos
(Wed Jan 04 2012 - 10:15:38 PST)
1.tiff
(112344 bytes)
[AMBER] Problem with generating topology file using tleap
Devlina Chakravarty
(Thu Jan 05 2012 - 00:19:14 PST)
leap-error.txt
(1101 bytes)
H.pdb
(145456 bytes)
Re: [AMBER] ptaj: RMSD
George Tzotzos
(Fri Jan 06 2012 - 10:15:16 PST)
1.tiff
(86264 bytes)
[AMBER] system breaks during simulation
moitrayee.mbu.iisc.ernet.in
(Sat Jan 07 2012 - 11:20:16 PST)
rmsd.tif
(54334 bytes)
[AMBER] Calculate the cosine content of PC
surasak chunsrivirot
(Mon Jan 16 2012 - 02:44:20 PST)
content.png
(5710 bytes)
[AMBER] Problem regarding Molecular Dynamics simulation of DNA using Parmbsc0 and ff99sb
Muhammad Khaled Tumbi
(Tue Jan 17 2012 - 05:12:51 PST)
QNF_ff99sb.png
(46253 bytes)
QJF_ff99bsc0.png
(73137 bytes)
QJF_ff99bsc0.png
(73137 bytes)
QNF_ff99sb.png
(46253 bytes)
density.in
(228 bytes)
1.in
(188 bytes)
heat.in
(361 bytes)
min1.in
(200 bytes)
min2.in
(158 bytes)
production.in
(188 bytes)
[AMBER] Minimization problem for a homotrimer of small molecules
Baptiste Legrand
(Wed Jan 18 2012 - 03:22:36 PST)
min.in
(127 bytes)
trimer.inpcrd
(10740 bytes)
trimer.out
(195 bytes)
trimer.prmtop
(119854 bytes)
[AMBER] Adjusting density
Beale, John
(Wed Jan 18 2012 - 05:28:31 PST)
image001.jpg
(23871 bytes)
Re: [AMBER] Amber11 tests fail
Massimiliano Porrini
(Fri Jan 20 2012 - 10:17:11 PST)
config.h
(4668 bytes)
[AMBER] MCPB: error Pls help
kanika singal
(Sat Jan 21 2012 - 02:18:56 PST)
1fx7_ms2_fixed.pdb
(144180 bytes)
1fx7_ms2_settings.bcl
(494 bytes)
1fx7_ms2_sidechain.bcl
(3269 bytes)
1fx7_ms2_sidechain.bcl.log
(534605 bytes)
Re: [AMBER] MCPB: error Pls help
Ben Roberts
(Mon Jan 23 2012 - 12:06:32 PST)
smime.p7s
(2595 bytes)
Re: [AMBER] AmberTools 1.5 & Centos6
Irene Newhouse
(Tue Jan 24 2012 - 09:22:21 PST)
Makefile
(6259 bytes)
Re: [AMBER] AmberTools 1.5 & Centos6
Irene Newhouse
(Tue Jan 24 2012 - 11:24:34 PST)
Makefile
(17292 bytes)
Re: [AMBER] AmberTools 1.5 & Centos6
Irene Newhouse
(Tue Jan 24 2012 - 12:01:52 PST)
parmSet.c
(82828 bytes)
Re: [AMBER] Steered Molecular Dynamics: some questions
Dwight McGee
(Tue Jan 24 2012 - 18:06:57 PST)
dist.RST.nfv.mut.orig
(1488 bytes)
[AMBER] peptide+sugar
Urszula Uciechowska
(Wed Jan 25 2012 - 04:44:51 PST)
pep1_sugar_oH.pdb
(8257 bytes)
Re: [AMBER] Amber11 tests fail
Massimiliano Porrini
(Thu Jan 26 2012 - 04:03:22 PST)
config.h
(4991 bytes)
[AMBER] makeDIST_RST command problem
Olena Dobrovolska
(Thu Jan 26 2012 - 08:39:05 PST)
gcg_b.amb.pdb
(90339 bytes)
[AMBER] Splitting cyclic molecule into QM and MM parts
Dmitry Nilov
(Fri Jan 27 2012 - 05:12:33 PST)
qmmm.GIF
(3804 bytes)
[AMBER] compiler-dependent error: "Invalid atom or grouping specified in restraint."
Jan-Philip Gehrcke
(Fri Jan 27 2012 - 05:51:27 PST)
rest
(1977 bytes)
sander_restraint_parse_testcase.tar.gz
(477420 bytes)
Re: [AMBER] makeDIST_RST command problem
Olena Dobrovolska
(Fri Jan 27 2012 - 06:00:55 PST)
16b_1_12_2.dist
(29193 bytes)
gcg_b1.amb.pdb
(90338 bytes)
sign.sed
(57 bytes)
Re: [AMBER] makeDIST_RST command problem
Olena Dobrovolska
(Mon Jan 30 2012 - 08:59:55 PST)
16b_1_12_2.dist
(29193 bytes)
gcg_b.amb.pdb
(90338 bytes)
Re: [AMBER] NMODE list index out of range error
Sangeetha B
(Mon Jan 30 2012 - 20:26:18 PST)
_MMPBSA_ligand_nm.out
(58077 bytes)
Re: [AMBER] makeDIST_RST command problem
Olena Dobrovolska
(Tue Jan 31 2012 - 07:33:09 PST)
16b_1_12_2.dist
(29193 bytes)
gcg_b.amb.pdb
(90338 bytes)
[AMBER] SMD: Segmentation fault
George Tzotzos
(Tue Jan 31 2012 - 10:32:28 PST)
smd.out
(9322 bytes)
dist.RST
(323 bytes)
Last message date
:
Tue Jan 31 2012 - 19:30:02 PST
Archived on
: Sun Dec 08 2024 - 05:54:32 PST
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