Using charmm2lammps cmap with a system that has multiple chains

LAMMPS LAMMPS General Discussion
1

Hi all,

I am trying to simulate a protein system with Charmm36 that contains multiple chains. I am using charmm2lammps to convert the system into lammps using the cmap option to obtain the cmap corrections. However, charmm2lammps tells me I need a TER line. However, my system contains multiple chains, so I’m wondering how best to handle this. Can I just add a TER line at the end of all the amino acids or do I need one for each chain?

Thanks,
Jamie

2

This is a question that you best ask the people who added CMAP support to LAMMPS and charmm2lammps.pl. They don’t hang out here, so you may need to contact them personally via e-mail (there are some e-mail addresses listed here. You may need to check whether those are still up-to-date as it has been a while since that code was contributed and people tend to move between jobs in academia occasionally.

Another option could be to post this question in a suitable category in the CHARMM forums at https://www.charmm.org