[gmx-users] re: simulation-rigid
f-neuhaus at northwestern.edu
Tue May 10 22:24:03 CEST 2011
I have a protein simulation in which all residues simulate correctly with
the exception of five in a loop. These five out of 360 are in a loop (or
bend) separate from my area of interest. Thus, I would like to treat them
as a rigid sequence. Using the position restraints in the posre.itp file
does not help me. I am looking for a script that I can write into my mdp
files that restricts all simulation in these five residues. Can anyone
help me with this little issue? Thank you.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users