mustafa bilsel wrote:
Hi,
when I tried to make energy minimisation, I see following error. My
parameters are at the end of the email. What should I do?
Fatal error:
Atomtype HW not found
More pertinent information would be a description of your system, which force
field you're using, as well as which water model you are using. The error comes
from a mismatch between these latter two items. HW is a water hydrogen for most
force fields, but the Gromos96 series use H. I suspect you've mangled the
topology in some way such that you've broken the internal mechanics of whatever
force field you're using.
-Justin
Best wishes
Mustafa
MY EM.MDP
integrator= steep
nsteps=200
nstlist=10
rlist=1.0
coulombtype=pme
rcoulomb=1.0
vdw_type=cut-off
rvdw=1.0
nstenergy=10
--
========================================
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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