[gmx-users] Acpype charge

Alan alanwilter at gmail.com
Thu Dec 12 21:29:19 CET 2013

I would suggest you to read the acpype paper
http://www.biomedcentral.com/1756-0500/5/367 and the references within.


On 12 December 2013 19:37, kiana moghaddam <ki_moghaddam at yahoo.com> wrote:

> Dear GMX Users
> I 'm running MD Simulation between DNA-ligand interaction using parmbsc0
> force field. I use ACPYPE tool for calculation of the lignad topologies
> and other parameters. Is the charge in the itp file achieved from ACPYPE
> reliable? or Should it be reassign?
> Best Regards
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Alan Wilter SOUSA da SILVA, DSc
Bioinformatician, UniProt
European Bioinformatics Institute (EMBL-EBI)
European Molecular Biology Laboratory
Wellcome Trust Genome Campus
Cambridge CB10 1SD
United Kingdom
Tel: +44 (0)1223 494588

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