On Thu, Aug 13, 2015, Sharapa wrote:
> cg cg 0.0000 0.0000 A 3.39967e-01 _/*8.78640e-01*/_
>
>
> I tried to google these values and found that 8.78640e-01 corresponds in
> few forcefields (for example in
> http://wwwuser.gwdg.de/~ckutzne/git-gromacs-46-density/share/top/amber03.ff/ffnonbonded.itp)
> to Oxygen atom.
You can see the parameters gaff uses in the gaff.dat file in
$AMBERHOME/dat/leap/parm. Note that the epsilon for atom type "cg" is the
same as that for atom type "o".
The usual way to check for errors in conversion to gromacs (or other) formats
is to calculate the MM energy in Amber, and then in Gromacs, for the same
geometry.
....dac
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Received on Wed Aug 12 2015 - 18:30:03 PDT
