[gmx-developers] [Fwd: Warnings/ Selection of Nonbonded potential.]
suzen at theochem.tu-muenchen.de
Wed Feb 27 15:30:25 CET 2002
David van der Spoel wrote:
> I think you will have to edit grompp too... The check you found should be
> removed, but then it is important to have the Buckingham and LJ separated,
> so before you go into convparm to convert the parameters to a different
> format you probably have to rearrange them such that the default type
I do have changes in grommp as :
in function renum_atype;
check for plist
/* Renumber nlist */
if (plist[F_LJ].nr > 0)
else if (plist[F_BHAM].nr > 0)
But It was a guess. Other relevant function is
convert_params has also modified as;
What did you meant by "rearrange parameters"? It was not clear to me.
And I guess, I'm missing where is those topology file nonbonded
actuall parse in?
> comes first and the other after that. To keep it somehow comprehensible, I
> suggest you work towards having a full Bham matrix and a full LJ matrix.
I assume it is non bonded parameter matrix. In grommp it is in function
check_pairs. Is it correct?
Many thanks for the comments
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