[gmx-users] chloroform box

Justin A. Lemkul jalemkul at vt.edu
Tue Jan 6 13:20:42 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"

Just as grompp is telling you, something is out of order.  Without seeing your 
topology, there is no way to tell exactly what's wrong.  Consult Chapter 5 of 
the manual, use the search function to explore the archives for past problems 
and solutions (this one comes up often), and check out the wiki site:



> If any one knows please help me
> Thanks
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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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