VdW in FEP

From: ENikitina <enikitina1.yandex.ru>
Date: Wed, 18 Jun 2003 18:02:14 +0400 (MSD)

Dear AMBER users,
I'm attemting to perform FEP calculations on alkane solvated in POL3 water box (Gibbs, AMBER7). Electrostatic contributon are calculeted with no problems, but VdW contribution calculations are being terminated (Routine TORCON failed). I use ntc=3. Decrease of DT didnít help. Does anybody have any idea, how to improve this situation?

Thanks for any help,
Ekaterina Nikitina
Received on Wed Jun 18 2003 - 15:53:01 PDT
Custom Search