ms wrote:
On 02/07/10 21:15, David van der Spoel wrote:
On 2010-07-02 22.00, Arthur Roberts wrote:
Hi, all,
Is there a way to protonate small molecules with gromacs without editing
ffgmx2.hdb file?
No, but try the prodrg server.
(just to be sure) Can't one modify the .gro and .top by hand?
You can do anything you want manually, but that's a very tedious task for any
molecule with more than a handful of atoms.
-Justin
Massimo
Sincerely,
Art
Art Roberts
7254 Shoreline Dr. #130
San Diego, CA 92122
cell: 206-850-7468
email: [email protected]
skype=aroberts92122
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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