Re: ABF : dihedral-com.tcl

From: Chris Chipot (Christophe.Chipot_at_edam.uhp-nancy.fr)
Date: Wed Nov 21 2007 - 10:36:37 CST

Dear Vaithee,

this new order parameter requires updating the ABF driver, i.e.
abf_script.tcl:

..
   if {(($coordinate == "dihedral") ||
        ($coordinate == "dihedral-com")) &&
        ($forceConst > 0.0) &&
        (($xi < $xiMin) ||
        ($xi >= $xiMax))}
..

Chris

Subramanian Vaitheeswaran a écrit :
> Dear Jerome and other ABF developers,
>
> Another question, about dihedral-com.tcl this time. Following the ABF website, I identified the four groups of atoms defining the dihedral as:
> abf abf1 {6 7}
> abf abf2 {8 9}
> abf abf3 {14 15}
> abf abf4 {16 17 18 19 20}
> in my input conf file. This dies with the error:
> TCL: Unknown ABF keyword: abf3
> FATAL ERROR: Unknown ABF keyword: abf3
>
> It seems from dihedral-com.tcl that the group numbering should run from abf0-abf3 instead of 1-4, but this doesn't help either. Then it complains about:
> TCL: Unknown ABF keyword: abf0
> FATAL ERROR: Unknown ABF keyword: abf0
>
> What is the correct usage?
>
> thanks,
> Vaithee

_______________________________________________________________________

Chris Chipot, Ph.D.
Equipe de dynamique des assemblages membranaires
Unité mixte de recherche CNRS/UHP No 7565
Nancy Université Phone: +33 (0)3-83-68-40-97
B.P. 239 Fax: +33 (0)3-83-68-43-87
54506 Vandœuvre-lès-Nancy Cedex

                             E-mail: Christophe.Chipot_at_edam.uhp-nancy.fr
                                            http://www.edam.uhp-nancy.fr

     Science without management is worse than management without science

                                                        N. G. van Kampen
_______________________________________________________________________

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