[gmx-users] Re: Re: methanol simulation error

Mark Abraham Mark.Abraham at anu.edu.au
Fri Jan 7 15:20:40 CET 2011

On 8/01/2011 1:09 AM, mustafa bilsel wrote:
> Daer Justin,
> I changed the last line as
> MTH 660
> I got the same error,
> Atomtype CMET not found
> Do you mean this?

Go and look at the molecule name in gromos43a1.ff/methanol.itp and find 
the name it uses. You *must* use that name in the [molecules] section, 
and *nothing* else. Computers are literal, and so must you be if you 
wish to work successfully with them.

However, grompp is breaking before it gets to the stage where the above 
point becomes relevant. You've now been asked twice to try updating 
GROMACS to version 4.5.3 to see if the bug fix Justin remembers is 
applicable to your case. Appearing to silently ignore people's 
suggestions is a great way to get them to silently ignore you :-)



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