[gmx-users] Force constant for distance restraints

Gaurav Porwal gauravp at che.iitb.ac.in
Thu Oct 21 12:15:44 CEST 2004


Thanks for replying back. I'm very much aware that disre_fc can be used to
specify a force constant but I thought that there might be some pre-fixed
value which is used as default if nothing is specified. I presume now
that's not the case and everytime we specify, say

disre = simple , we will need to give something as disre_fc.

What are the typical values of disre_fc which are used for NMR

Thank you.


>From: Gaurav Porwal <gauravp at che.iitb.ac.in>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: GROMACS users <gmx-users at gromacs.org>
>Subject: [gmx-users] Force constant for distance restraints
>Date: Thu, 21 Oct 2004 14:55:09 +0530 (IST)
>Kindly let me know the location of the parameter file which contains
>the force constant "kdr" (as given in manual), which in turns gets
>multiplied by "fac" values specified in the distance restraint file.

Please read the manual more carefully.
In the same section it states that kdr is set with disre_fc in the mdp



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                           Gaurav Porwal
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		  Department of Chemical Engineering
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