Amber Archive Apr 2010 by messages with attachments
724 messages
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Starting
Wed Mar 31 2010 - 22:00:04 PDT,
Ending
Fri Apr 30 2010 - 21:00:03 PDT
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[AMBER] QMMM Iron
Dmitry Mukha
(Thu Apr 01 2010 - 02:15:23 PDT)
qmmm.out
(8331 bytes)
FER.prmtop
(6707 bytes)
FER.inpcrd
(48 bytes)
[AMBER] QMMM Iron
Dmitry Mukha
(Thu Apr 01 2010 - 03:07:08 PDT)
qmmm.out
(8331 bytes)
FER.prmtop
(6707 bytes)
FER.inpcrd
(48 bytes)
[AMBER] Regarding RDF calculation in Ptraj
aneesh cna
(Fri Apr 02 2010 - 21:49:06 PDT)
RDF.png
(4153 bytes)
[AMBER] COOH group:extra undesired bond::NO reply :-(
Jio M
(Fri Apr 02 2010 - 23:34:45 PDT)
hf631_all.mol2
(2353 bytes)
hf631.mol2
(2353 bytes)
cep_all.mol2
(2353 bytes)
cep.mol2
(2353 bytes)
Re: [AMBER] COOH group:extra undesired bond::NO reply :-(
Jio M
(Sun Apr 04 2010 - 00:25:12 PDT)
ASH_cooh
(764 bytes)
my_cooh
(414 bytes)
[AMBER] not sure of the atomtype in .prep
pxq
(Mon Apr 05 2010 - 06:02:35 PDT)
atomtype.png
(30830 bytes)
[AMBER] COOH group:extra undesired bond
Jio M
(Tue Apr 06 2010 - 21:09:31 PDT)
ASH_cooh
(764 bytes)
my_cooh
(414 bytes)
RE: [AMBER] Chirality Restraint
Seetin, Matthew
(Wed Apr 07 2010 - 10:58:47 PDT)
winmail.dat
(0 bytes)
RE: [AMBER] Umbrella Sampling with distances; setting of r1 and r4 in the restraint
Seetin, Matthew
(Wed Apr 07 2010 - 11:50:33 PDT)
winmail.dat
(0 bytes)
Re: [AMBER] trying to use antechamber with -nc 0 for a molecule
Alan
(Mon Apr 12 2010 - 08:29:57 PDT)
Ligantes.jpg
(11243 bytes)
RE: [AMBER] Amber10 Cuda compile failure
Ross Walker
(Mon Apr 12 2010 - 14:57:36 PDT)
25.all.bz2
(742671 bytes)
Re: [AMBER] loadmol2 Segmentation fault
FyD
(Tue Apr 13 2010 - 03:51:11 PDT)
sustiva.jpg
(63924 bytes)
[AMBER] regarding parameter file creation of dna-lig complex
Asfa Ali
(Tue Apr 13 2010 - 12:37:15 PDT)
tleap2_2h.in
(190 bytes)
prp3.mol2_
(9263 bytes)
prp3.frcmod
(3102 bytes)
l1-lap-com.pdb
(53112 bytes)
Re: [AMBER] regarding parameter file creation of dna-lig complex
Asfa Ali
(Tue Apr 13 2010 - 21:40:45 PDT)
tleap1.in
(177 bytes)
tleap2_2h.in_
(195 bytes)
Re: [AMBER] 1-4 EEL
Jio M
(Thu Apr 15 2010 - 23:32:36 PDT)
p11.out
(8526 bytes)
p11_1.out
(6610 bytes)
[AMBER] QM/MM cut problem
aapeters.ncsu.edu
(Tue Apr 20 2010 - 09:36:18 PDT)
junk.out
(25035 bytes)
qmmm_region.pdb
(8811 bytes)
J070.TI1.1.prm
(270819 bytes)
K16qmmm.1.in
(775 bytes)
[AMBER] Simulation of complex
Asfa Ali
(Wed Apr 21 2010 - 00:19:23 PDT)
l1-com.pdb
(54535 bytes)
coot.pdb
(4433 bytes)
prp.prepin
(7982 bytes)
prp.frcmod
(3035 bytes)
complex.pdb
(54535 bytes)
leap.log
(22067 bytes)
RE: [AMBER] Compiling pmemd (Amber 10) with OpenMPI, pathscale, etc.
Ross Walker
(Thu Apr 22 2010 - 16:23:37 PDT)
patch
(2007 bytes)
RE: [AMBER] A possible pmemd bug
Ross Walker
(Thu Apr 22 2010 - 16:47:49 PDT)
bugfix.34
(3093 bytes)
[AMBER] Antechamber, GAFF and methylimidazole typing
Ben Roberts
(Fri Apr 23 2010 - 14:32:57 PDT)
his68-big-foldedf2.mol2
(1314 bytes)
Re: [AMBER] pmemd.cuda problem
Levi Pierce
(Sat Apr 24 2010 - 19:04:47 PDT)
cyc_99.prmtop
(169948 bytes)
h7.rst
(28208 bytes)
Re: [AMBER]Fortran runtime error: Bad value during integer read
Ying Yang
(Tue Apr 27 2010 - 19:53:44 PDT)
mol_vac.prmtop
(1760 bytes)
_rdparm.f
(57706 bytes)
sander_lig.1.out
(2683 bytes)
sander_lig.in
(368 bytes)
pbsa_lig.in
(552 bytes)
RE: [AMBER] QM/MM cut problem
Ross Walker
(Thu Apr 29 2010 - 02:09:11 PDT)
bugfix.35
(2889 bytes)
[AMBER] Stability Calculation Using MMPBSA.py?
Hopkins, Robert
(Thu Apr 29 2010 - 12:36:45 PDT)
winmail.dat
(0 bytes)
RE: [AMBER] Stability Calculation Using MMPBSA.py?
Hopkins, Robert
(Thu Apr 29 2010 - 13:24:31 PDT)
winmail.dat
(0 bytes)
Last message date
:
Fri Apr 30 2010 - 21:00:03 PDT
Archived on
: Wed Dec 11 2024 - 05:53:55 PST
724 messages
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