AMBER Archive (2008)

Subject: Re: AMBER: all & united atoms force field

From: Ray Luo (rluo_at_uci.edu)
Date: Fri Aug 22 2008 - 12:44:16 CDT

I understand your point in using AA and UA representations for
different parts of your simulation system. However, I think this is
pretty hard to do with leap. Dr. Wei Zhang, the current leap
developer, may want to chip in on this ...

Also, you probably need to use ff03 for AA and ff03ua for UA because
they are designed to be compatible.

All the best,
Ray

2008/8/22 <fatima.chami_at_durham.ac.uk>:
> Quoting cgji <cgji_at_itcc.nju.edu.cn>:
>
>> hi,
>>
>> for all-atom force field ,you may try leaprc.ff99SB or leaprc.ff03
>> for united-atom model ,you may try leaprc.ff03ua.
>
> Thanks for your reply
> I already know about this...
> what I dont know is to specify in leap the group of atoms that are to be
> unified and those that are not ....in this way both force field are used
> simultaneously
>
> I am not sure if this can be right to do
>
> best wishes
> Fa
>>
>>
>>
>>
>> Best Wishes,
>> 2008-08-22
>>
>>
>>
>> cgji
>>
>>
>>
>> 发件人： fatima.chami
>> 发送时间： 2008-08-22 06:07:11
>> 收件人： amber
>> 抄送：
>> 主题： AMBER: all & united atoms force field
>>
>> Hello all,
>> For a very large system i want to use both all and united atoms force field
>> on
>> different parts of the system
>> is this possible in Amber (9 or 10)
>> best wishes
>> Fatima
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>
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