Hi,
For average distance, you can gather distance v. time by g_mindist, then
average them.
For "average energy", you are refering to interaction energy? What you can do
is to define two energy groups for two residues separatedly, make a new tpr and
use mdrun rerun to get it.
Regards,
Yang Ye
----- Original Message ----
From: MoJie Duan <[EMAIL PROTECTED]>
To: [email protected]
Sent: Sunday, October 7, 2007 10:49:26 PM
Subject: [gmx-users] How to calculate the average distance or energy between
two residues?
Hi, everyone!
I want to calculate the average energy (like vdw potential) and average
distance between two residues (or two atoms) during a simulation process, how
can i do this? Is there any exist package?
best wishes!
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