On 12/4/13 9:06 AM, panzu wrote:
so How do I convert from .pdb to .gro the ?

You don't technically need one:


If you prefer to use .gro format, just convert with editconf. The job of pdb2gmx is to produce a topology; the output of a force field-compliant structure is a side effect. You already have a matching structure and a topology, so there's no need to run pdb2gmx.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalem...@outerbanks.umaryland.edu | (410) 706-7441

Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

Reply via email to