[gmx-users] Charges for calculation of Coulomb interaction
fantasticqhl at gmail.com
Thu Apr 11 11:09:31 CEST 2013
Dear GMX users,
Just a simple question, are the Coulomb interactions calculated using
charges from ffnonbonded.itp or aminoacid.rtp?
Normally, they are the same. However, if I modify some charges for some
atoms (for example CB) of some residues in the aminoacid.rtp,
but do not modify in ffnonbonded.itp because some other residues would
still used the old charges, how will gromacs treat the calculations?
Right now I know the best option is introducing new atom types. Thanks
All the best,
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