Hallo All,
I have a big gro file with 10 different groups. For my simulation, I only need
one (Group 6) of them in a new gro file.
So, how can I make this new gro file?
I made an index file with this command:
gmx_mpi make_ndx -f membrane.gro -o membrane.ndx
and selected my group with „keep
r help.
Von: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
im Auftrag von David van
der Spoel
Gesendet: Mittwoch, 31. Juli 2019 21:21:39
An: gmx-us...@gromacs.org
Betreff: Re: [gmx-users] GROMOS 54a7 mapping warning
Den 2019-07-31 kl. 15:21, skrev Gselman, Larissa:
&
Hallo everyone,
I want to simulate a peptide with the Gromos 54a7 force field.
So, my first command is:
gmx_mpi pdb2gmx -f Mh.pdb -o Mh_processed.gro -water spce -ignh -inter
I choose 14 for the Gromos 54a7 ff, then I choose the protonation state the
titratable amino acids and for the
