stefano.guglielmo at unito.it
Sun Mar 10 11:23:30 CET 2019
Thanks for quick reply Justin; as the atom pairs come from two molecules,
is pdb2gmx the only way to merge different molecules in a single [
moleculetype ]? I got some troubles with it supposingly because the system
was generated with Ambertools and then converted, thus pdb2gmx does not
recognize properly all the residues.
Il giorno sab 9 mar 2019 alle ore 22:58 Justin Lemkul <jalemkul at vt.edu> ha
> On 3/9/19 12:23 PM, Stefano Guglielmo wrote:
> > Dear gromacs users,
> > I have a system with a topology generated from Amber and then converted
> > through ParmEd into gromacs-formatted stuff. I would like to add distance
> > restraints for several pairs of atoms (ca 20). Is it possible to add them
> > with grompp or should I edit the .top file some way?
> Distance restraints need to be defined in the topology.
> Justin A. Lemkul, Ph.D.
> Assistant Professor
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Stefano GUGLIELMO PhD
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