Re: [AMBER] The force field used in MCPB

From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Tue, 7 Apr 2015 12:42:45 -0400

Hi Carlos,

Thanks for the reminder. I will add the support for ff14SB in MCPB.py in bugfix.

Best regards,
Pengfei

On Apr 7, 2015, at 12:01 PM, Carlos Simmerling <carlos.simmerling.gmail.com> wrote:

> 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 - 10:00:04 PDT
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