[gmx-users] Atomtype not found
Mark.Abraham at anu.edu.au
Sat May 21 07:53:58 CEST 2011
On 21/05/2011 3:17 PM, Maria Hamilton wrote:
> Hi all
> I have the following Error in my simulation.
> Would you please help me?
> Program grompp, VERSION 4.5.4
> Source code file: toppush.c, line: 1166
> Fatal error:
> Atomtype SDMSO not found
> the name of .itp file, its name in topol.top and the name of component
> in .itp file are the same.
Entries for the types of atoms in [atom] fields are looked up from the
[atomtypes] section. Yours don't match, for some reason. Check out the
examples and explanations in chapter 5 of the manual.
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