[gmx-users] Atomistic Simulation

[Justin Lemkul]

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:

http://www.gromacs.org/Documentation/File_Formats/Coordinate_File

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

-- 
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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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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