Hi all,
I am trying to run a short simulation of an enzyme containing a zinc site -
I am using leaprc.ff14SB
with the following parameters for the ions present in the complex:
loadoff ions08.lib
loadamberparams frcmod.ionsjc_tip3p
loadamberparams frcmod.ionslrcm_cm_tip3p
when I build the complex I get the following error which I guess is that it
tries to add a bond between the zinc ion and a sulfur atom that is
coordinating it but I am not sure why it adds a covalent bond and also how
to solve it
Building bond parameters.
Could not find bond parameter for: Zn2+ - S
Building angle parameters.
Could not find angle parameter: Zn2+ - S - CT
Building proper torsion parameters.
Building improper torsion parameters.
total 1270 improper torsions applied
Building H-Bond parameters.
Thanks in advance
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Aug 23 2015 - 09:00:03 PDT
