[gmx-users] Re: Problem with Amber99SB-ILDN ff

Alan alanwilter at gmail.com
Wed Jul 10 13:10:17 CEST 2013

Hi there,

You said ACPYPE didn't work… Can you give details? Have you try with GAFF
first? If you don't mind, can you post me your molecule in private email?



On 9 July 2013 22:34, Melchor S. <msmqbm at cid.csic.es> 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?
> Thanks for all your answers
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Alan Wilter SOUSA da SILVA, DSc
Bioinformatician, UniProt - PANDA, EMBL-EBI
CB10 1SD, Hinxton, Cambridge, UK
+44 1223 49 4588

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