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[ESPResSo-users] Triple Cos term formula for Dihedral potential
From: |
Muhammad Anwar |
Subject: |
[ESPResSo-users] Triple Cos term formula for Dihedral potential |
Date: |
Thu, 26 May 2011 08:47:19 +0200 |
User-agent: |
Thunderbird 2.0.0.24 (X11/20101027) |
Hello,
Dear Users,
I want to use triple cos term dihedral potential in my simulation, which is
V = 0.5 *( K1 * (1 - cos(phi) + K2 * (1 - cos(2*phi) + K3 * (1 -
cos(3phi) ).. Can anybody give any suggestion, how can i amend the given
dihedral potential to use this potential? There may be two
possibilities, one in which i just put the tcl command like this
inter 3 dihedral 1 1 0
and change the dihedral file according to my need by putting the
different values of K and phi, but this would be more specific for only
one case. The second option may be i write separate header file for it
and use it. If i use first option i will just change the fac value by
adding new terms for force and energy. Is it ok? or should i write new
code for it, if yes how can i write and add? Please guide me?
Thanks
Best Regards,
Muhammad Anwar
- [ESPResSo-users] Triple Cos term formula for Dihedral potential,
Muhammad Anwar <=