Amber Archive Feb 2010 by messages with attachments
463 messages
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Starting
Mon Feb 01 2010 - 04:00:02 PST,
Ending
Sun Feb 28 2010 - 17:00:04 PST
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Re: [AMBER] errors in leap
case
(Mon Feb 01 2010 - 08:19:13 PST)
leaprc.ff03.r1
(4559 bytes)
[AMBER] Test log
s. Bill
(Mon Feb 01 2010 - 09:48:10 PST)
test.log
(4382 bytes)
TEST_FAILURES.diff
(279 bytes)
Re: [AMBER] Test log
s. Bill
(Mon Feb 01 2010 - 12:41:28 PST)
TEST_FAILURES.diff
(184352 bytes)
[AMBER] Information regarding how to group atoms for ionic liquid
dhilip kumar ramalingam
(Wed Feb 03 2010 - 01:10:31 PST)
n-Butyl-3-methylimidazolium.pdf
(136982 bytes)
[AMBER] Problem reading PDB residues in AmberTools-1.3
Hopkins, Robert
(Thu Feb 04 2010 - 18:10:04 PST)
leap.log
(281936 bytes)
[AMBER] load pdb into xleap
Jim Miller
(Fri Feb 05 2010 - 01:12:12 PST)
model.pdb
(159075 bytes)
[AMBER] FW: Problem reading PDB residues in AmberTools-1.3
Hopkins, Robert
(Fri Feb 05 2010 - 07:37:09 PST)
leap.log
(281936 bytes)
IRxequ15ctr.pdb
(992312 bytes)
[AMBER] Problem in Ptraj
Kshatresh Dutta Dubey
(Fri Feb 05 2010 - 22:41:12 PST)
ptraj_all.in
(1564 bytes)
ptraj_all.in_out
(14302 bytes)
[AMBER] Regarding restraints during minimisation stage 1 in explicit solvent
Asfa Ali
(Sun Feb 07 2010 - 21:23:12 PST)
w_wat_min1.out
(18302 bytes)
[AMBER] sleap crash with single water molecule and amoeba
Neil Henson
(Mon Feb 08 2010 - 06:14:45 PST)
signature.asc_
(199 bytes)
[AMBER] Antechamber: imidazole=aromatic, imidazolium=not aromatic?
Gabriel Rocklin
(Mon Feb 08 2010 - 23:33:17 PST)
imidazole.mol2
(979 bytes)
imidazole_out.prepi
(1100 bytes)
imidazolium.mol2
(1078 bytes)
imidazolium_out.prepi
(1194 bytes)
[AMBER] Reducing RMS errors in TI calculation
ET
(Tue Feb 09 2010 - 13:02:48 PST)
DV_DL_step1_V0_complex.jpg
(61641 bytes)
DV_DL_step2_V0_complex.jpg
(73768 bytes)
DV_DL_step3_V0_complex.jpg
(62073 bytes)
RE: [AMBER] QM/MM new parameters
s. Bill
(Tue Feb 09 2010 - 14:40:08 PST)
qm2_parameters.h
(147004 bytes)
Data.out
(18319 bytes)
[AMBER] strange behavior in QMMM simulation
M. L. Dodson
(Thu Feb 11 2010 - 12:35:25 PST)
CAB.in
(891 bytes)
qmmm_region.pdb
(1772 bytes)
Re: [AMBER] mm_pbsa statistics problem
Marina Grabar
(Fri Feb 12 2010 - 03:57:24 PST)
snapshot_DNA_TD22_2_com.all.out
(199973 bytes)
snapshot_DNA_TD22_2_lig.all.out
(178484 bytes)
snapshot_DNA_TD22_2_rec.all.out
(178420 bytes)
Re: [AMBER] sleap crash with single water molecule and amoeba
Neil Henson
(Tue Feb 16 2010 - 08:20:22 PST)
signature.asc_
(199 bytes)
Re: [AMBER] relaxed PES
Jason Swails
(Wed Feb 17 2010 - 12:05:06 PST)
scan.sh
(2705 bytes)
[AMBER] Segmentation fault with xleap while loading a leaprc
Nicolas Sapay
(Thu Feb 18 2010 - 05:48:00 PST)
nicolas_sapay.vcf
(333 bytes)
Re: [AMBER] Segmentation fault with xleap while loading a leaprc
Nicolas Sapay
(Thu Feb 18 2010 - 06:29:54 PST)
nicolas_sapay.vcf
(333 bytes)
Re: [AMBER] Segmentation fault with xleap while loading a leaprc
Nicolas Sapay
(Thu Feb 18 2010 - 08:42:59 PST)
nicolas_sapay.vcf
(333 bytes)
[AMBER] chamber - psf/pdb from VMD
Balazs Jojart
(Thu Feb 18 2010 - 13:45:18 PST)
ala_ala_ala.pdb
(2658 bytes)
ala_ala_ala.pdb.BAK
(2747 bytes)
ala_ala_ala.psf.BAK
(9205 bytes)
Re: [AMBER] Segmentation fault with xleap while loading a leaprc
Nicolas Sapay
(Fri Feb 19 2010 - 06:42:00 PST)
nicolas_sapay.vcf
(333 bytes)
Re: [AMBER] Re: Antechamber: imidazole=aromatic, imidazolium=not aromatic?
Gabriel Rocklin
(Fri Feb 19 2010 - 15:51:24 PST)
ATOMTYPE_GFF.DEF
(15774 bytes)
[AMBER] trajectory alignment to a reference frame
Oliver Kuhn
(Wed Feb 24 2010 - 07:17:39 PST)
traj_alignment.png
(199536 bytes)
RE: [AMBER] Re: Antechamber: imidazole=aromatic, imidazolium=not aromatic?
Niel Henriksen
(Wed Feb 24 2010 - 17:42:36 PST)
amino-benzimidazole.mol2
(1012 bytes)
amino-benzimidazole.output
(1371 bytes)
amino-1-methyl-benzimidazole.mol2
(1188 bytes)
amino-3H-1-methyl-benzimidazolium.mol2
(1246 bytes)
[AMBER] Simple question on EM
Shaandar Nyamtulga
(Wed Feb 24 2010 - 19:42:03 PST)
exam.min1.out
(14755 bytes)
[AMBER] Query about xmin
gunajyoti das
(Wed Feb 24 2010 - 23:58:14 PST)
min1.out
(11154 bytes)
[AMBER] Problem in MM-PBSA
Hyma vathi
(Thu Feb 25 2010 - 01:54:48 PST)
min.out
(13933 bytes)
heat.out
(119399 bytes)
Re: [AMBER] Question on applying restraints in absolute dG calculations with TI in Amber 10
steinbrt.rci.rutgers.edu
(Thu Feb 25 2010 - 02:15:13 PST)
bugfix.31
(906 bytes)
[AMBER] Query about LMOD
gunajyoti das
(Thu Feb 25 2010 - 03:53:31 PST)
min1.out
(196951 bytes)
[AMBER] msd calculation using ptraj diffusion
Monika Sharma
(Fri Feb 26 2010 - 22:05:39 PST)
time-ptraj.pdf
(75195 bytes)
RE: [AMBER] msd calculation using ptraj diffusion
hannes.loeffler.stfc.ac.uk
(Sat Feb 27 2010 - 01:22:20 PST)
winmail.dat
(0 bytes)
RE: [AMBER] msd calculation using ptraj diffusion
hannes.loeffler.stfc.ac.uk
(Sat Feb 27 2010 - 05:18:59 PST)
winmail.dat
(0 bytes)
[AMBER] xmin_verbosity
gunajyoti das
(Sat Feb 27 2010 - 05:40:59 PST)
min1.out
(73323 bytes)
Last message date
:
Sun Feb 28 2010 - 17:00:04 PST
Archived on
: Mon Dec 02 2024 - 05:53:59 PST
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