Hi John,
Given the format of the prmtop which is pre AMBER 6
23558 16 22290 1302 2789 1772 5026 3140 0 0 41859 7182
1302 1772 3140 45 91 33 31 1 0 0 0 0
0 0 0 1 25 0
N H1 H2 H3 CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N
H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H
CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG CD1 HD11
HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12
H
My guess is that this is most likely the 'original' Cornell et al forcefield - now termed FF94 if memory serves.
Either way it is historical and it should not be used for anything other than benchmarking these days.
All the best
Ross
> On Nov 25, 2017, at 14:12, John Chodera <jchodera.gmail.com> wrote:
>
> Hi all,
>
> We were curious if anyone knew which AMBER forcefield was used in the DHFR
> JAC benchmark system from the Amber14 benchmark suite
> (Amber14_Benchmark_Suite/PME/JAC_production_NPT).
>
> We've looked for details but have been unable to find them.
>
> http://ambermd.org/Amber14_Benchmark_Suite.tar.bz2
>
> Thanks!
>
> John
>
> P.S. Apologies if this was mistakenly sent twice! I've been having trouble
> with my email recently.
>
> --
> John D. Chodera
> Assistant Faculty Member, Computational Biology
> Memorial Sloan-Kettering Cancer Center
> email: j <choderaj.mskcc.org>ohn.chodera.choderalab.org
> office: 646.888.3400
> fax: 510.280.3760
> mobile: 415.867.7384
> url: http://www.choderalab.org
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Received on Sat Nov 25 2017 - 13:00:03 PST
