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 - 08:30:04 PDT
