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