I used the atom types as are used in AS4. I had two different molecules
while doing constant pH. One was titrating and one wasn't. The atom type
and parameters of the non titrating residue got copied for the titrating
residue in xleap. I figured this out and my system is working fine now.
Thank You
Rahul Ramesh
Masters Student
Department of Chemical Engineering
University of Michigan Ann Arbor
(+1 734-680-4453)
On Fri, Oct 16, 2015 at 3:58 PM, Jason Swails <jason.swails.gmail.com>
wrote:
> On Fri, Oct 16, 2015 at 1:57 PM, Rahul Ramesh <raramesh.umich.edu> wrote:
>
> > Hey Jason
> > When I add the leaprc.constph for creating a prmtop/inpcrd file ,
> > frcmod.constph gets loaded. So I'm guessing the improper terms are added
> > when I create my prmtop file.
> >
>
> Do you use the same atom types in your custom residue as are used in AS4
> and GL4? If you used gaff to parametrize your molecule, then the answer to
> that would be 'no', and so those parameters would not have been applied to
> your molecule (since the atom types would not have matched).
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Sun Oct 18 2015 - 15:30:03 PDT
