Re: abf "force not a vector" error

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Tue Jun 26 2007 - 13:49:49 CDT

Hi Maria,
Can you send me (off-list) the necessary files for me to reproduce the problem?
Thanks,
Jerome

On 6/26/07, maria goranovic <mariagoranovic_at_gmail.com> wrote:
> Hi,
>
> I am trying to use abf to constrain dihedrals using the coordinate dummy
> feature as suggested by Jerome Henin earlier.
>
> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/6083.html
>
> However, after a few steps, NAMD crashes giving me an error "force not a
> vector". I also tried the file forces.tcl in the following thread, but that
> does not help.
>
> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/3043.html
>
> I am using a total of 48 dihedral restraints. Here is the core of my abf
> script:
> ###################
> abf coordinate dummy
> abf restraintList {
> d1 {dihe {PRO1 195 C} {PRO1 196 N} {PRO1 196 CA} {PRO1 196 C}
> 30 -60}
> d2 {dihe {PRO1 196 N} {PRO1 196 CA} {PRO1 196 C} {PRO1 197 N}
> 30 -45}
> d3 {dihe {PRO1 196 C} {PRO1 197 N} {PRO1 197 CA} {PRO1 197 C}
> 30 -60}
> d4 {dihe {PRO1 197 N} {PRO1 197 CA} {PRO1 197 C} {PRO1 198 N}
> 30 -45}
> d5 {dihe {PRO1 197 C} {PRO1 198 N} {PRO1 198 CA} {PRO1 198 C}
> 30 -60}
> ..
> ..
> }
> ###################
>
> Thank you
>
> -Maria
>
> Maria G.
> Technical University of Denmark
> Copenhagen

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