[gmx-users] Invalid order for directive molecules
mark.j.abraham at gmail.com
Fri Nov 11 11:15:29 CET 2016
I'm pretty sure the right way to use the Martini force field is not to
embed it in the OPLS/AA force field. Please follow their instructions :-)
Otherwise, almost certainly your polymer's itp file does not conform to the
right format. Look for examples, e.g. in chapter 5 of the GROMACS manual.
On Fri, Nov 11, 2016 at 10:29 AM Anurag Dobhal <
anurag.dobhal at nano-medicine.co.in> wrote:
> Dear Gromacs users,
> I am running a coarse grained simulation of a polymer using mirtini force
> field. I have already made the .ito and .top file but i m getting the
> following error.
> Fatal error:
> Syntax error - File ppp.top, line 24
> Last line read:
> '[ molecules ]'
> Invalid order for directive molecules
> How should I write my topol.top file
> below are the contents of topol.top
> ; Include forcefield parameters
> #include "./oplsaa.ff/martini_v2.2.itp"
> #include "./oplsaa.ff/plgacg.itp"
> [ molecules ]
> ; Compound #mols
> PLGA 1
> Looking forward for your help. Thanks and Regards
> *Anurag Dobhal*
> *Graduate Student (Bioprocess Technology)*
> *Institute of Chemical Technology, Mumbai*
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