[gmx-users] Is the AMBER or CHARMM Force field running in GROMACS

david.evans at ulsop.ac.uk david.evans at ulsop.ac.uk
Thu Jul 15 12:44:45 CEST 2004


gmxcheck -s1 old.tpr -s2 new.tpr, where old has O mass 16.000, new
has O mass 15.9994
atom.m[1257] (1.600000e+01 - 1.599940e+01)
atom.mB[1257] (1.600000e+01 - 1.599940e+01)
......(for all water mols, unsurprisingly)

v[0] (-2.789230e+00,3.176053e-01,2.103973e+00 -
.....(small differences in the velocity for every atom in the system)

No other differences show up. 
I can't readily give you login access, but can email you all the
relevant input files if you like.


---- Message from "Berk Hess" <gmx3 at hotmail.com> at 2004-07-15
12:32:25 ------
>Hi David and Michel,
>Could one (or both) of you try gmxcheck -s1 ..-s2 ...
>to see what the exact differences in the parameters are?
>I possible I would also like to get acces to the files
>so I can track down the problem.
>Play online games with your friends with MSN Messenger 
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