[gmx-users] Cut off problem
aniksen at csmcri.org
Mon May 7 06:55:29 CEST 2012
Dear Gromacs users,
I am using GROMACS 3.3.2. I have a problem in setting the cut off of my MD-run.
I want to see the interaction between some small atoms keeping them inside a periodic box without adding any solvent; i.e interaction between the atoms in the vacuum.
I have a total of 18-25 atoms in my system. The initial minimization was ok, but in case of the MD run, the job is failing after a few steps with the error,
"One of the box vectors has become shorter than twice the cut off length or one of the box diagonal element has become smaller than cut off".
I have already changed the ‘d’ and ‘rlist’; rvdw’ and rcoulomb’ to a number of different values to overcome the problem, but the problem persists.
How can I overcome this problem.
Thanking you in advance
CSIR-Central Salt & Marine Chemicals Research Institute,
Gijubhai Badheka Marg.
Bhavnagar, Gujarat 364002
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users