[gmx-users] Energy minimisation

[JMandumpal]

Dear Gromacs users

When I run Energy minimisation using the command, 

grompp -f em.mdp -p topol.top -c out.gro -o pr.tpr, I received the following error message.

**********************************************************

 processing coordinates...
double-checking input for internal consistency...
ERROR: The cut-off length is longer than half the shortest box vector or longer than the smallest box diagonal element. Increase the box size or decrease rlist.
 
-------------------------------------------------------
Program grompp, VERSION 3.3.2
Source code file: grompp.c, line: 1111
 
Fatal error:
There were 1 error(s) processing your input
-------------------------------------------------------
*******************************************************************

MY BOX DIMENSION IS 20.1 * 20.1 * 20.1

I CHANGED THE RLIST, FOR A LOWER VALUE: STILL THE MESSAGE IS SAME.

Note: I copied the .mdp file form the gromacs users list ( DECMEBER 2001)

regards,
Jestin Mandumpal




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20071202/aed90540/attachment.html>