[gmx-users] Adding residue to .rtp file

Raji raji.phy at gmail.com
Wed Oct 3 23:16:12 CEST 2018


I would like to simulate a peptide, in which  alkyl chain is covalently
linked with aminoacid. I have generated the topology for alkyl chain with
CGenFF and converted to CHARMM format. Now how to include this parameters
in the aminoacid rtp file. If the alkyl chain is bonded with aminoacid TYR,
do i need to add the alkyl chain parameters with TYR in rtp file as well
how to represent the bond formation between them.


More information about the gromacs.org_gmx-users mailing list