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
>>> _______________________________________________
>>> 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
>>
> _______________________________________________
> 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 Tue Apr 07 2015 - 10:00:04 PDT
