[gmx-users] bam.gct

[David]

On Sat, 2005-03-26 at 16:08 +0000, paloureiro at biof.ufrj.br wrote:
> Dear users,
> 
> I know this subject has already been discussed in this list, but I still have 
> some questions regarding the syntax of the file .gct.
> 
> For instance,
> 
>    Couple       To  i-type  j-type         xi-c6        xi-c12
> ; j-type == -1 means mixing rules will be applied!
> LJ       =     Pres       0       0             0          1000
> LJ       =     Epot       0       0         -1000             0
> 
> I understand one is coupling LJ to pressure and Epot.
> But, what "0" and "1000" stand for?
These are the coupling constants, check J. Chem. Phys. 108 pp.
10220-10230 (1998)
> 
> Regards,
> 
> Pedro.
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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