[gmx-users] Topology File
feenstra at chem.vu.nl
Tue Aug 12 09:02:01 CEST 2003
Albert Sun wrote:
> Dear Users,
> I wrote my own .top file and ran the em.mdp, here are errors
> WARNING 1 [file "try1.top", line 18]:
> Invalid directive atom
> WARNING 2 [file "try1.top", line 22]:
> Too few parameters on line (source file toppush.c, line 673)
> WARNING 3 [file "try1.top", line 23]:
> could you advise me how to avoid the errors? I attached my .top here.
I'm sorry, but you will have to do that all by yourself. It's a lot of
work, I know from experience, but you will simply have to work through it.
Read the topology chapter in the manual. Look at a couple of existing
topology files (e.g. from pdb2gmx, ProDrg, directory $GMXDATA/share/top)
to see how it is done. Read the error messages carefully.
If that still leaves you stuck, feel free to ask again on the list.
It would help to know what molecule you are working on...
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
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