[gmx-users] Simulation of D-Alanine
prasun30 at gmail.com
Fri Mar 16 11:07:53 CET 2018
I am trying to simulate a peptide containing D-Alanine (DAL). For this
purpose, I am using Charmm36m Force Field.
While running the command 'pdb2gmx -f input.pdb -ignh -ff charmm36-july17',
I got an error saying 'DAL is not defined' (something similar to this). I
understand that the residue name DAL is not given in the merged.rtp file.
However, DALA is present. Keeping the nomenclature in mind, I added a line
"DAL DALA" in merged.r2b file. Now my command is running, but it is
not able to add hydrogen atoms to DAL residues.
Please guide me.
Thank You in advance
Desire + stability = Resolution
Resolution + Hard work = Success
More information about the gromacs.org_gmx-users