Re: [AMBER] New Phospho Amino Acids Parameters?

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Fri, 15 Sep 2017 12:29:51 -0400

Hi Martin,
my group has been developing some for ff14SB but the main student on it
graduated and I'm finishing them myself. The old ones should be fine with
ff99SB or variants since they share atom types. They are not the same in
ff14SB, so that's where changes would be needed.
carlos

On Fri, Sep 15, 2017 at 4:32 AM, <martin.lepsik.uochb.cas.cz> wrote:

> Dear AMBER developers,
> please, are the new ff14SB-compatible phospho-amino-acid parameters
> available yet? If not, can the Case - JCTC, 2012 parameters be used with
> ff99SB-ILDN
> or only ff99SB?
>
> Best regards,
>
> Martin Lepsik
> --------------
> researcher
> Computational Chemistry Department
> Institute of Organic Chemistry and Biochemistry
> Czech Academy of Sciences
> Prague
> Czech Republic
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 15 2017 - 10:00:02 PDT
Custom Search