I can tell you the only component that did not differ: BOND.
Sander:
BOND = 1.3351
UB = 0.3669
1-4 NB = 2.1041
EELEC = -269.7122
EKtot = 0.0000
ANGLE = 14.1158
IMP = 0.3344
1-4 EEL = 278.1614
EHBOND = 0.0000
EPtot = 39.1266
DIHED = 14.2773
CMAP = -0.5239
VDWAALS = -1.3323
Etot = 39.1266
GMX kJ/mol kcal/mol)
Bond 5.58589 1.335059751
U-B 60.5954 14.48264818
Proper Dih. 59.7363 14.27731836
Improper Dih 1.3993 0.334440727
CMAP Dih. -17.3579 -4.148637667
LJ-14 94.6652 22.62552581
Coulomb-14 1163.8 278.1548757
LJ (SR) -5.57431 -1.332292065
Coulomb (SR) -1128.45 -269.7060229
Potential 234.4 56.02294455
Kinetic En. 0.168643 0.040306644
Total Energy 234.569 56.06333652
On 30 October 2015 at 01:40, Jason Swails <jason.swails.gmail.com> wrote:
> (I actually have a test in ParmEd that goes GROMACS -> AMBER
> using the CHARMM FF and get the same results in both programs).
>
Can you tell more about this test? Where to find?
Thanks,
Alan
--
Alan Wilter SOUSA da SILVA, DSc
Senior Bioinformatician, UniProt
European Bioinformatics Institute (EMBL-EBI)
European Molecular Biology Laboratory
Wellcome Trust Genome Campus
Hinxton
Cambridge CB10 1SD
United Kingdom
Tel: +44 (0)1223 494588
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Received on Fri Oct 30 2015 - 08:30:03 PDT
