Re: [AMBER] Charm-gui and water models

From: Bill Ross <ross.cgl.ucsf.edu>
Date: Tue, 12 Jun 2018 13:28:34 -0700

If you can go through a PDB file, you should be able to load it in leap
with the right water model defined, saving a new prmtop.

Bill


On 6/12/18 8:56 AM, Danial Pourjafar-Dehkordi wrote:
> Hi all!
>
> I’m using charmm-gui to solvate a protein and run the simulations using Amber. However, it seems like that the only water model available on charm-gui is TIP3P. I was wondering if there is a way to convert the water molecules of a *.parm7 file to another water model such as OPC or TIP4P?
>
> Would appreciate your help,
>
> Danial P.Dehkordi
> Institute of Theoretical Biophysics - Molecular Dynamics <https://www.t38.ph.tum.de/index.php?id=5>
> Physic Department <http://www.ph.tum.de/>
> Technical University of Munich
>
>
>
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 12 2018 - 13:30:03 PDT
Custom Search