Lara Bunte wrote:
Hello
Is this em.mdp file correct for a simple MD simulation?
integrator = steep
nsteps = 200
nstlist = 10
You should set nstlist=1 for energy minimization (which is not, by definition,
MD).
-Justin
rlist = 1.0
coulombtype = pme
rcoulomb = 1.0
vdw-type = cut-off
rvdw = 1.0
nstenergy = 10
Thanks for help
Greetings
Lara
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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