Re: AMBER: about the parameter of the cystein pair in MD simulation

From: Thomas E. Cheatham, III <>
Date: Sun, 25 Jul 2004 21:07:44 -0600 (Mountain Daylight Time)

> When I use "CYX" to describle CYS-CYS pair in my
> research project, the S-S bond always was broken even
> in my gradually equilibrium process. The distance

Have you added a bond between the CYX pairs using the bond command in
LEaP? The programs are not smart enough to automatically infer what
CYS-CYS bonds are present; it is your responsibility to make sure it is
set. If you have added a bond and it is deviated, this is most

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Received on Mon Jul 26 2004 - 04:53:01 PDT
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