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.
Mark
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