[gmx-users] methane.itp

Justin A. Lemkul jalemkul at vt.edu
Thu Dec 11 18:58:41 CET 2008

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.


> thank you very much for your help.
> regards,
> Arie
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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