Re: [AMBER] QMMM and Thermodynamic integration

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Mon, 17 May 2010 12:09:28 -0700

I managed to unpack the file, and can see that the setup only involves
an MG2 residue with waters, so there is no prepin to contain errors.

It may be a problem with a non-0 net charge.

This one looks like it will need developer debugging attention.

Bill

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 17 2010 - 12:30:03 PDT
Custom Search