Thanks for your advice.Sorry to have another question that I still can not find the unbond parameters for lots of atom names(or atom types) in the parm.dat or .lib.Where are those unbond parameters,please?
----- 原始邮件 -----
发件人: "David A Case" <dacase.chem.rutgers.edu>
收件人: "amber" <amber.ambermd.org>
发送时间: 星期三, 2021年 7 月 28日 下午 7:40:20
主题: Re: [AMBER] questions about unbond parameters
On Wed, Jul 28, 2021, 李政新 wrote:
>Hello,I am a user of AMBER.When I read unbond parameters in parm10.dat,I
>found that there are only few atom parameters(as seen in the picture
>attached),while there are many common used atoms don't have the unbond
>parameters(such as CA CB and so on).Therefore,I want to know where is those
>atoms' unbond parameters?
The identifiers you see are atom types, not atom names. You can find the
atom types by looking in the .lib file you loaded, or by using parmed (look
at the printLJTypes and changeLJSingleType commands, plus related ones.)
We recommend that you create a frcmod file if you want to change parameters:
this is easier to document then editing parm10.dat itself.
...good luck....dac
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Received on Wed Jul 28 2021 - 18:00:03 PDT
