From: Azadeh Alavizargar (azadeh.alavizargar_at_gmail.com)
Date: Fri Nov 17 2017 - 05:07:56 CST
I am going to run bias-exchange metadynamics with NAMD. I only know that I
should use TCL scripting of NAMD and the colvars scripting tool. However,
it sounds complicated to me.
Do I need to modify only the replica.namd script in the lib/replica
directory of NAMD? I suppose I should omit the temperature exchange part.
Am I right? What else do I need to remove or add?
What about the colvars scripting according to the link below for colvars
I think I need to have multiple colvars files and load and unload them
through "cv" command. But I do not know where exactly and how I should use
As far as I know, there are no examples on how to use these capabilities
and set up a bias-exchange simulations, especially for the colvars
scripting part. I would be thankful if anyone can help me on this issue.
I really appreciate your help.
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