[gmx-users] constraints

rams rams rams.crux at gmail.com
Tue Jun 24 22:41:47 CEST 2008


Dear Gromacs Users,

I have a problem in running the energy minimization of a protein along with
a substrate. In the .mdp file, if I use constraints =  all-bonds, the system
complains like the convergence is reached to system accuracy not to the one
I mentioned. If I replace the constraints = none, its running well. I would
like to know how serious it is to replace all-bonds constraints with none.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080624/bc225a0c/attachment.html>


More information about the gromacs.org_gmx-users mailing list