it would be better to have support for ff14SB, not ff12SB.
On Tue, Apr 7, 2015 at 11:14 AM, Pengfei Li <ambermailpengfei.gmail.com>
wrote:
> Hi Wenjuan,
>
> On Apr 7, 2015, at 2:28 AM, wjli <wenjuanli93.gmail.com> wrote:
>
> > Dear Amber members,
> >
> > Default is the AMBER FF94 model together with the Generalized Amber
> Force Field (GAFF) in the setting file of MCPB. I want to change it to
> ff12SB. But it is looking like there is no AMBER paremeters and libraries
> for ff12SB under AMBERHOME/dat/mtkpp/.I need to create these files?Or I
> just ignore something?
> >
>
> Yeah. There is no ff12SB force field support in MCPB. We have developed a
> python version of MCPB, which is called MCPB.py. It will be released with
> AmberTools15 in 15th of this month. It uses a optimized workflow and
> supports ff12SB. The related tutorial will also appear online in this or
> next week.
>
> Best,
> Pengfei
>
> > Look forward to your reply!
> > Best wishes.
> > wjli
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Received on Tue Apr 07 2015 - 09:30:03 PDT
