[gmx-users] Re: methanol simulation error

[Justin A. Lemkul]

mustafa bilsel wrote:

<snip>

> ; Include Position restraint file
> #ifdef POSRES
> #include "posre.itp"
> #endif
> 
> ; Include water topology
> #include "gromos43a1.ff/methanol.itp"
> 

This topology defines the [moleculetype] name as "Methanol," which is the name 
that needs to be used in the [molecules] directive below.  But then, too, you're 
not using the same residue name either (MTH instead of MeOH), so it is still not 
possible to say what's going wrong.

-Justin

> [ system ]
> ; Name
> Protein in methanol
> 
> [ molecules ]
> ; Compound        #mols
> Protein             1
> MTH               660
> 

-- 
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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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