[gmx-users] a bit more about MW4
spoel at xray.bmc.uu.se
Wed Jan 8 19:08:46 CET 2003
On Wed, 2003-01-08 at 12:10, Outi Maija Salo wrote:
> One more question about this MW4 of tip4p water...
> Is it ok that the Van der Waals radius of atom SOL MW4 is set to 0.105
> as the genbox informs...it is the same radius as with oxygen atom...
> Should the radius be 0? Should it be added to the vdwradii.dat?
You seem to have guessed all right. mdrun will report the right density
and even if the radius of MW should really be zero it is quite close to
the oxygen and therefore it's not a big problem.
Atom names are unimportant in mdrun, but you can of course use them as
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://xray.bmc.uu.se/~spoel
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