[gmx-users] chloroform box

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 6 13:24:36 CET 2009

mohana lakshmi wrote:
> hi al
> I need to run simulation in chloroform medium. I have downloaded the 
> .gro and .mdp files for chlroform, but when i run grompp for energy 
> minimization it shows the error "Invalid order for directive atomtypes, 
> file ""chcl3.itp"", line 1"

This means what it says. Basically, you're mangling the required file 
format for describing a model physics using a force field. Chapter 5 of 
the manual has the information you need.


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