Joshua Ballanco wrote:
<snip>
For PME I was using:
coulombtype = PME
rlist = 0.55
rcoulomb = 0.55
rvdw = 0.55
fourierspacing = 0.1375
What force field are you using? These cut-off's seem a bit bizarre for most of
the standard force fields distributed with Gromacs.
-Justin
If, however, I remove the distance restraints, the simulation has no
problem.
Hmmm? This seems to contradict what you say above.
What I meant to say is that if I remove the line "disre = simple", then
the simulation has no problem (other than the helix coming apart). With
restraints, the system eventually explodes.
Thanks for taking a look!
Cheers,
Josh_______________________________________________
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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