Thanks so much!
----- 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: 星期六, 2021年 7 月 31日 下午 8:11:31
主题: Re: [AMBER] questions about unbond parameters
On Sat, Jul 31, 2021, 李政新 wrote:
>Thanks for your patient instructions!!!Now I know it.So,if I want to
>directly adjust the unbond parameters in the parm10.dat(of course,adding
>another frcmod file is better),should I do like this?
>First,remove the CB from the set of equivalencces like this
>C* CA CC CD CK CM CN CQ CR CV CW CY CZ CP CS
>And then, add the new unbond parameter in the MOD4 section such as
>" CB 1.9080 0.0860"
The above procedure sounds correct. You can use parmed to make sure that
your final prmtop file has the parameters you desire.
....dac
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Received on Sat Jul 31 2021 - 06:00:02 PDT
