Re: [AMBER] questions about unbond parameters

From: 李政新 <>
Date: Fri, 30 Jul 2021 09:29:01 +0800 (CST)

For examole,when I tried to run simulations for the r(ApA) systems using the leaprc.RNA.OL3.The leaprc.RNA.OL3 loads the parm10.dat and RNA.lib.There are C6 atoms in the r(ApA) systems,and the RNA.lib says that " "C6" "CA" 0 1 131072 18 6 0.70090",which means the corresponding atom types for the C6 atom is CA.But in the parm10.dat,when I try to find the unbond epsilon and sigamma parameter for CA atom,I can not find it(neither for C6).Therefore,I want to know where is the LJ parameters for the C6(or CA)in the simulations.Thanks a lot.

----- 原始邮件 -----
发件人: "David A Case" <>
收件人: "amber" <>
发送时间: 星期四, 2021年 7 月 29日 下午 7:54:42
主题: Re: [AMBER] questions about unbond parameters

On Thu, Jul 29, 2021, 李政新 wrote:

>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?

Can you provide an example of a parameter you cannot find? If you are
loading several parm files (using LoadAmberParams), you may need to look in
all of them.


AMBER mailing list

AMBER mailing list
Received on Thu Jul 29 2021 - 18:30:02 PDT
Custom Search