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Umbrella sampling
#38203 02/25/21 04:47 PM
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For umbrella sampling with two reaction coordinates dist1and dist2 , I observe the trace1 for dist1 being replaced by dist2 values. That is both trace1 and trace2 contain reaction coordinate change for dist2. Can you kindly tell me how to fix this.

Re: Umbrella sampling
ErandiUSJP #38204 02/25/21 06:44 PM
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Well, it would depend on how you have defined "dist1" and "dist2", which is not shown in your post.

Last edited by lennart; 02/25/21 06:53 PM.

Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: Umbrella sampling
ErandiUSJP #38207 02/26/21 09:32 AM
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Thank you for the reply.I managed to solve it

Re: Umbrella sampling
ErandiUSJP #38208 02/26/21 05:18 PM
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So what was the problem, and the solution? So that others with similar problems may learn.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: Umbrella sampling
ErandiUSJP #38209 02/26/21 05:34 PM
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Hi, so the problem was trace1 and trace2 both recording only one reaction coordinate(rc). It's really difficult to identify the problem from CHARMM output and error messages. When I defined the two rc values by four characters (earlier it was 6) the problem was solved.


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