[gmx-users] (no subject)

[Justin A. Lemkul]

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
> 

-- 
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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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