LigParGen assigns labels that are not used in the standard /usr/local/gromacs/share/gromacs/top/oplsaa.ff/ffnonbonded.itp even though it does not really create any new atom type that is not already listed in that ffnonbonded.itp (at least most of the times).
This PR fixes this for PEO (currently the only OPLS polymer we have in the library; at least till I finish with https://github.com/marrink-lab/polyply_1.0/pull/276): previously, the .ff files used the LigParGen-generated atom names; now they've been re-assigned to the standard OPLS atomtype names. This should make using the model easier, since one can now simply call the GMX default OPLS:
; Include forcefield parameters
#include "oplsaa.ff/forcefield.itp"
...
LigParGen assigns labels that are not used in the standard
/usr/local/gromacs/share/gromacs/top/oplsaa.ff/ffnonbonded.itpeven though it does not really create any new atom type that is not already listed in thatffnonbonded.itp(at least most of the times).This PR fixes this for PEO (currently the only OPLS polymer we have in the library; at least till I finish with https://github.com/marrink-lab/polyply_1.0/pull/276): previously, the .ff files used the LigParGen-generated atom names; now they've been re-assigned to the standard OPLS atomtype names. This should make using the model easier, since one can now simply call the GMX default OPLS: