[gmx-users] center the system on specific atoms type
r.perez.garcia at student.rug.nl
Thu Mar 15 11:16:55 CET 2012
I am running a simulation in of a fullerene in different solvents. I would like to keep the fullerene somehow centred in the box, so I changed co comm_grps = System to mm_grps = FUL.
If I do this the following error pop up:
There are: 395 Other residues
Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
NOTE 1 [file short1.mdp]:
4728 atoms are not part of any of the VCM groups
WARNING 1 [file short1.mdp]:
Some atoms are not part of any center of mass motion removal group.
This may lead to artifacts.
In most cases one should use one group for the whole system.
I am not sure if it is possible to tackle this....
Any suggestion would be welcomed.
Best regards: R
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users