Re: [AMBER-Developers] netcdf restart files?

From: B. Lachele Foley <>
Date: Thu, 6 Jan 2011 19:08:17 +0000

Jason said:
"There is one thing you can do: in the prmtop are sections called SOLVENT_POINTERS and ATOMS_PER_MOLECULE. If you reduce NSPM by 1 and combine the unbound complex into a single molecule, iwrap will not image them separately. This would probably be a fairly straightforward addition to your prmtop utility."

That sounds promising. Thanks for the idea. One of the students says she'll try it out!

:-) Lachele

Dr. B. Lachele Foley
Complex Carbohydrate Research Center
The University of Georgia
Athens, GA USA

AMBER-Developers mailing list
Received on Thu Jan 06 2011 - 11:30:02 PST
Custom Search