[gmx-users] chloroform box
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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