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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