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

eladp at hplus.tau.ac.il eladp at hplus.tau.ac.il
Tue Dec 13 14:58:24 CET 2005

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.

This message was sent using IMP, the Internet Messaging Program.

More information about the gromacs.org_gmx-users mailing list