[gmx-users] pull.ppa

[Frauke Meyer]

Hi,

with the 3.1.4 version you should find
; AFM OPTIONS           =
; pull rate in nm/timestep =
pullrate                 = 0.00005
; forceconstant in kJ/(mol*nm^2) =
forceconstant            = 100

in pullout.ppa

Apparently you are not using 3.1.4. Might well be that the 3.2.0 beta or
current cvs version allows for defining different velocities/force
constants for different pull grpous. Then just try

afm_rate1=0.00005
afm_k1=100

and define group_1 as your pull group.

Frauke


On 8 Dec 2003, xiaoyi li wrote:

> Dear all,
>
> I set pullrate=0.00005 and forceconstant=100 in my pull.ppa file.
> But in my pullout.ppa, it shows:
>
> ; AFM OPTIONS
> ; Pull rates in nm/ps
> afm_rate1                = 0
> afm_rate2                = 0
> afm_rate3                = 0
> afm_rate4                = 0
> ; Force constants in kJ/(mol*nm^2)
> afm_k1                   = 0
> afm_k2                   = 0
> afm_k3                   = 0
> afm_k4                   = 0
>
> Why? How to write the pull.ppa file?
>
> Thanks,
>
>
>
> --
> xiaoyi li <xiaoyi at xray.bmc.uu.se>
>
> Uppsala University
> Sweden
>
>
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--
Frauke Meyer
Drug Discovery and Design Center
Shanghai Institute of Materia Medica
555 Zu Chong Zhi Road, Zhangjiang Hi-Tech Park
Shanghai 201203
Tel: +86 21 50806600*1201, Fax: +86 21 50806600*1205
http://www.dddc.ac.cn, e-mail:frauke.meyer at mpi-bpc.mpg.de