From: giulia palermo (giulia.palermo83_at_gmail.com)
Date: Sat Apr 02 2016 - 20:29:14 CDT
I am usindg Steered MD simulations in otder to approach two groups in my system.
Usually, by employing Steered MD, one wants to move far away two atoms
I would like to do the conrary: approach two selected groups. My
configuration file is the following.
I want to steer my atoms along the SMDDir vector, but I am not able to
approach the teo atoms, since the code pulls them far apart.
Could you please help me in that?
Thank you very much
SMDVel 0.00001 # 0.00001 A/timestep = 5 A/ns (2 fs timestep)
SMDDir 0.377 0.911 0.169
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