[gmx-users] Charges for calculation of Coulomb interaction

fantasticqhl 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 
very much!

All the best,

More information about the gromacs.org_gmx-users mailing list