[gmx-users] freezegroups

[Bert de Groot]

Berk Hess wrote:

> 
> Is this in 3.1.4?

yes

> I just checked the grompp and update code and everything seems fine.
> Have you compared tpr files without and with 1-D freezing?
> 

yes but there are too many differences to easily find the relevant ones.
But I guess the differences between 1D and 3D are also interesting
(since with my setup 3D freezing does work whereas 1D doesn't):


diff 3D.dump 1D.dump
1c1
< 3D.tpr:
---
> 1D.tpr:
101c101
<       nrdf:        18615.7     28454.5      116602     71.9987
---
>       nrdf:        18615.7     28454.5      116602     79.9985
105c105
<       nfreeze:           Y           Y           Y           N           N           N
---
>       nfreeze:           N           N           Y           N           N           N


As far as I can tell that looks fine on the .tpr (grompp) side.

cheers,

Bert

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________