On 3/14/20 1:59 AM, Billy Williams-Noonan wrote:
Hi Experts,
This is a long-ish e-mail so thank you very much for your time
I am using the GROMACS compatible charmm36 forcefield for
betapeptides described here:
https://gitlab.com/awacha/charmm-beta.ff
In merged.rtp I have redefined the MYR
Hi Billy,
1. Firstly, why is that gromacs reads MYR as residue 2 and not 1? What does
it say in your PDB file?
2. There is no atom labelled C in your MYR atom list. Looks like you have
listed atom C in the dihedral type (ffnonbonded.itp), change that.
3. If you think it is not
