On 7/9/13 5:34 PM, Melchor S. wrote:
Sorry for the misunderstanding. I should had explained it better.
I know that is a zwitterionic residue, I have run several simulations with
the same PDB and with other forcefields. ACPYPE does not work, I tried it
yesterday, but I have to check it. Antechamber I don't know, I have to try
it.
Also I will try to find other related parameters, but I was searching
without succes. Could you suggest me something?
I've suggested everything I know, which is basically the general story for any
"new" molecule in a force field - look for existing parameters, and if they
don't exist, parameterize the molecule in a manner compatible with the parent
force field.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Associate
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
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