AMBER Archive (2009)

Subject: Re: [AMBER] parameter for dihedral angle

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Fri Jun 05 2009 - 14:50:03 CDT


On Fri, Jun 05, 2009, Jorgen Simonsen wrote:
>
> I have included a metal ion and from literature it seems that the dihedral
> angle can disregarded so I set the in a frcmod-file
> DIHEDRAL
> CR-YA-CU-SM 3 0.75 0.0 3.
>
> but is this a correct way to set it to zero? Any hints or comments

No. You want the force constant (0.75 above) to be zero.

...dac

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