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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--
========================================
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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