[gmx-users] COM Pulling

Ariel Alvarez choique_pacifico at yahoo.com
Sat Oct 9 02:22:59 CEST 2010


I've been working a time ago with Pull code in Gromacs 3.3.1,  calculating the 
components of the applied force from pull.pdo file.

Now,  using 4.0.5 version and re-starting with COM Pulling, as well as the  
great optimization, I've found that the outputs show something like the  modulus 
of the applied force (with sign). 

Is there any option to take a  file with the components or simply I have to 
calculate them from the  components of the spring elongation like before? 

I've searched the manual  and mailing list and found nothing about this.

Thanks in advance. Ariel

H. Ariel Alvarez

Calle 59 N° 789 E/ 10 y 11
CC 565 B1900 La Plata, Argentina. 
Tel:   +54-221-423-3283 int.: 21

Fax:  +54-221-425-7317 
e-mail: aariel at iflysib.unlp.edu.ar
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