Pdb2gmx: Fatal error: Atom CA in residue ACE 1 was not found in rtp entry ACE

[ivangreg]

Hello Justin (@jalemkul) and András (@awacha)

I just discovered your forum conversation about the ACE residue and its port from CHARMM36 to GROMACS:

CHARMM36 to GROMACS porting

GROMACS version: any above and including 2016 GROMACS modification: No Dear GROMACS users, I am looking for the person who ports the CHARMM36 FF to GROMACS. One of my colleagues needed a special amino acid (deprotonated Arg) which is part of CHARMM but (understandably) did not make it to the GROMACS port. As it also needs special atom types, a simple RTP entry is not sufficient. I started to write a CHARMM to GROMACS porting program (András Wacha / charmm2gmx · GitLab), and while trying to v…

As you can see in my original post, I am facing the same problem with ACE.

From your conversation in 2021, it seems that a solution exists but it must be missing from public access.

Could you or anybody find a little time in your day to post a solution to the GROMACS community?

Thank you.

Ivan