Dear GROMACS experts,
Can I ask is there a more efficient way to deal with the "-inter" option in the
pdb2gmx command?
Now, I have to manually assign individual protonation status one by one, which
takes a very long time. Sometimes I make a mistake and I have to re-do all of
them again.
Wou
gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Zhang, Cheng
Sent: 21 May 2015 10:38
To: gromacs.org_gmx-users@maillist.sys.kth.se
Cc: Zhang, Cheng
Subject: [gmx-users] pdb2gmx: can we use a file to specify the protonation
instead of using "-inter"?
Dear GROMACS exper
