AMBER Archive (2005)

Subject: Re: AMBER: How does Amber8 implemnet ntf=4?

From: David A. Case (case_at_scripps.edu)
Date: Thu Jun 02 2005 - 10:52:10 CDT

On Thu, Jun 02, 2005, Li Su wrote:
>
> If you know how amber treats "ntf=4" ( all bonds and valence angles
> involving H atoms being omitted), say amber just not to calculate the
> forces involved, could you please tell me?

Amber just skips the routines that compute these forces, depending on the
value of ntf. Look at $AMBERHOME/src/sander/force.f and search for "ntf".

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu