Re: FW: ABF error calculation

Date: Fri Dec 11 2009 - 12:03:34 CST

Dear Valeria:

There are two options here that might be suited for your purpose:
1 : Namd *pairInteraction* option, which will output vdW and
electrostatics forces for a group of atoms.
2 : the Tcl command *loadtotalforces* available in tcl force script,
which will provide you all the force filled by that atom.
These can all be done in postprocessing.

You might also want to take a look at this link here :

Hope this helps,

On Dec 11, 2009, at 9:04 AM, Valeria M. wrote:

> Dear NAMD Users :
> I want to compute the error in ABF calculations, as it is explained
> by Rodriguez et. al. I understand that I need the instantaneous
> component of the force, but I don't know how can I get it. I mean,
> I've already done the energy calculation, and I want to get the
> instantaneous force, but I don't want to run the ABF calculation
> again. Is it possible to get this information with a short run?
> Thanks in advance,
> Valeria.
> ¿Tu vida tiene muchos emails? Organízate con Hotmail. ¡Crea carpetas
> para todos tus correos!
> ¡Revisa de un vistazo si tienes correos nuevos! Ingresa a tu Hotmail
> desde tu Messenger. ¡Pruébalo ahora!

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:53:35 CST