[gmx-users] Strange total charge for a single ASP system in OPLS

[eladp at hplus.tau.ac.il]

Hello all,

I want to perform a simulation of just ASP in opls.
after "pdb2gmx" I get a charge of -1.11
I think the problem is in the charge of CA which is 0.04 while in a protein it
is 0.14
When I do "pdb2gmx -ter" and select ZWITTERION NH3+ and COO- then the charges
seem to be ok (0.15 this time) with a total charge of -1, which is good.

Is it a bug?
What is the difference between the regular NH3+ and the ZWITTERION_NH3+ ?

Thanks to anyone who responds.




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