Hey -
I need to see"rrg.itp" and "drg.itp" to undesrtand the situation.
=============================================================================
* Dr. Vitaly V. Chaban | skype: vvchaban *
* Department of Chemistry | email: v.cha...@rochester.edu *
* University of Rochester | email: vvcha...@gmail.com *
* Rochester, NY 14627-0216 | Tel.: 585-276-5751 *
* United States of America | WWW: chem.rochester.edu/~prezhdo_group/ *
=============================================================================
Respected Sir,
I am HARESH AJANI from CADILA HEALTHCARE LTD, INDIA.
I am using gromacs at my Department of Bioinformatics.
I am going to simulate an enzyme complex taking a ligand at active
site and another
ligand at allosteric site.
When I ran md simulation taking ligand at active site only then it was
ok. But when
I am running the simulation taking both they show "moleculetype DRG is
redefined"
my topolgy look like this
> #include "ffG43a1.itp"
> #include "rrg.itp"
> #include "drg.itp"
> and at the end it is like this
>
> Protein 1
> RRG 1
> DRG 1
SOL 10
> SOL 17662
I can not understand why GROMACS takes into account bcause they are
far apart or is
there any wrong to my pdb file. I am genereting the coordinate and
topology using
PRODRG server.
Please help me to find out the problem.
---------------------
HARESH AJANI
09377756124
ajani_har...@yahoo.co.in
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