[gmx-users] methane.itp

[Justin A. Lemkul]

arie wibowo wrote:
> Dear all,
> 
> I want to simulate methane + water system. for methane, I just create .top file (I added #include "methane.itp") because when I run pdb2gmx, the calculation was stop because residue "" not found in residue topology database. but when I run grompp, the problem appeared because library file methane.itp is not found. does anyone know where I can get methane.itp or does anyone have suggestion to perform methane + water system?
> 

You can create your own methane.itp by hand using a text editor and Chapter 5 of 
the manual.  For such a simple molecule, the task should be trivial.

-Justin

> thank you very much for your help.
> 
> regards,
> 
> Arie
> 
> 
>       
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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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