[gmx-users] adding constraints
samuel.flores at yale.edu
Sat Dec 18 03:42:25 CET 2004
I'm new to gromacs and having trouble adding constraints. I'm working
with the included demo file and trying to add constraints. I added
"define = -DPOSRES" to the parameter file md.mdp, expecting all the
protein heavy atoms to become constrained, but it didn't happen-- the
protein kept moving in an unconstrained fashion.. Upon further
investigation I found that even in the equilibration run, which produces
cpeptide_pr.trr, the protein was not constrained, but was moving in
contradiction of the demo documentation!
Can someone tell me what's going on, and how i should go about
constraining some of the DOF's??
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