AMBER Archive (2009)

Subject: Re: [AMBER] Re: EEL = *************

From: case (case_at_biomaps.rutgers.edu)
Date: Thu Dec 10 2009 - 14:13:15 CST

On Tue, Dec 08, 2009, Taufik Al-Sarraj wrote:
>
> During minimization of an inhomogeneous system i get a very high energy.
>
> "NSTEP ENERGY RMS GMAX NAME NUMBER
> 900 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

You probably have two atoms almost on top of one another; run a slightly
shorter minimization, save the coordinates, and look for close contacts.

...good luck...dac

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber