[gmx-users] Reducing trr storage volume

Shima Arasteh shima_arasteh2001 at yahoo.com
Fri Jan 4 17:09:56 CET 2013

Dear users,

I'm simulating a system of protein/water/popc/ions. The peptide is inserted through the transmembrane, and the peptide acts as a channel.
In order to reduce the trajectory storage volume, I need to use xtc-grps in .mdp file. In my system, I'd rather to store the positions of peptide,ions and waters "near" the peptide (I mean a specific region near the peptide: entrances of peptide + through the peptide).The large amount of water molecules positions exist up and down the bilayer, are not expected to be saved.
I'm wondering if it is possible to chose a specific region in xtc-groups? Or any other solution to reduce the storage volume of trr file?

Any suggestions would be appreciated.

More information about the gromacs.org_gmx-users mailing list