[gmx-users] to gro or not to gro
idruz512 at gmail.com
Sat Nov 26 12:27:23 CET 2011
There is something not quite right here.
I grompp a gro file created from a pdb file using pdb2gmx and run MD to do
a single point energy calculation.
I then grompp the original pdb file and run MD to do a single point energy
The values of potential energy values are different by about 3 kJ/mol for a
These things should carry a "bad for your health" sign :D
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users