[gmx-users] itp file

[David van der Spoel]

On Tue, 19 Feb 2002, jozef hritz wrote:

>	Dear Anton,
>
>I found Your script and used it. It shows that in simulation are no L-J
>parameters as well as no atom masses. They are not included in
>newmolecule.itp file but I thought they will be included from ffgmx.itp
>file on the base of atom types. Why then are atom types used when all
>parameters are required?
I would make sure once more that there are no LJ params by checking the 
tpr file:
gmxdump -s topol.tpr
then look for the atom types of your atom
/typeB
should find it, and when you know which atomtype T you need search on
/idef
that will bring you to the LJ parameter matrix in which you should check 
entry (T-1)^2

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++