Polarisation group definition
Posted: Wed Apr 23, 2014 5:16 am
Hi all,
I just have another question, which I cannot solve on my own.
I have seen that Polarisation groups are somehow definied in the force field file with the pgrp command. I understood that the number after that command is the atom tpye number.
Anyway no I have the problem that I have a C60 molecule(so all atoms are the same) and i would like to say OpenMM that I want all this atoms in one polarisation group.
Is it sufficient if I use the command:
<Polarize type="401" polarizability="0.00175" thole="0.3900" pgrp1="401" />
Assuming that atom type 401 is my C60 atom typ
Thanks!
Michael
I just have another question, which I cannot solve on my own.
I have seen that Polarisation groups are somehow definied in the force field file with the pgrp command. I understood that the number after that command is the atom tpye number.
Anyway no I have the problem that I have a C60 molecule(so all atoms are the same) and i would like to say OpenMM that I want all this atoms in one polarisation group.
Is it sufficient if I use the command:
<Polarize type="401" polarizability="0.00175" thole="0.3900" pgrp1="401" />
Assuming that atom type 401 is my C60 atom typ
Thanks!
Michael