Hi
I would like to check if my T.I. using GIbbs is correct.
I have a system with unpertubed charge =0, and perturbed charge =1,
this is what POUT tells me:
Sum of of charges from parm topology file = 0.000002
Sum of of charges from parm topology file = 18.222302
I do not understand where the second line comes from.
I prepared the perturbed prtmop with xleap and it told me that the
unpertubed charges are 0 and perturbed ones 1, after that I saved
as saveAmberPArmPert and that is the topology file that I am using with gibbs.
thank you, Marcela
Received on Tue Oct 10 2000 - 14:35:22 PDT
