[gmx-users] #include "ffG45a3.itp"

David van der Spoel spoel at xray.bmc.uu.se
Mon Aug 25 09:00:55 CEST 2008

Chih-Ying Lin wrote:
> HI
> 1. when i make a .top file myself, i wrote the command #include "ffG45a3.itp".
> with this command, does it mean that Gromacs will assign the force
> field parameters automatically for those I do NOT write into the .top
> file ?
yes, if they are present in the FF.

> 2. the complete data for ffG45a3 are as follows
> If I simply write "#include "ffG45a3.itp" in my .top file and do NOT
> include others automatically. Or, I have to include all of them in my
> .top file.

> Thank you
> Lin
> ffG45a3.itp
> ffG45a3.ddb
> ffG45a3.hdb
> ffG45a3.rtp
> ffG45a3bon.itp
> ffG45a3nb.itp
> ffG45a3-c.tdb
> ffG45a3-n.tdb
> ffG45a3.atp
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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