[gmx-users] Inclusion of position_restraints

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Apr 23 11:57:52 CEST 2009

Hi Nitu,

>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of gmx-users digest..."

And don't include the whole digest.

> Dear Mark
> Thanks for your reply. as u ask- how many atoms is------Protein A- 5244
>      protein B- 4658
>           And in one dmpc molecule there is 46 atoms  so in 128 it is 5888
> atoms
>> can u suggest me how it is helpful in making correct topology file.
> As you wrote in your mail you should make two # ifdef POSRES section does it
> means separatly before addind .itp file of Protein A and Protein B????????

You should aim for appropriate #ifdef POSRES sections in each
Protein_?.itp file.



Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

More information about the gromacs.org_gmx-users mailing list