[gmx-users] Simulation of difloromethane

[Justin A. Lemkul]

Polavarapu, Abhigna wrote:
> Hi all,
>           I am just running a test simulation for normal modes. I am unable to create a topology file for diflormethane as gromacs say "unrecognized MOL residue type". I created it manually but now it says " Invalid order for directive moleculetype, file ""topol.top"", line 17". Please tell me how to convert a molecule file with MOL types to gromacs topology and cordinate files.
> 

Something in your topology is out of order ("invalid order for directive..." is 
indicative of that problem).  Search the archives for similar messages and read 
Chapter 5 of the manual thoroughly.

If you need further help, it is nearly impossible to diagnose such a problem 
unless you actually post it to the list.

-Justin

> Thank you
> abhigna
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-- 
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Justin A. Lemkul
Graduate Research Assistant
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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