David van der Spoel
spoel at xray.bmc.uu.se
Tue Jan 11 16:56:50 CET 2005
On Tue, 2005-01-04 at 03:33 -0500, VISWANADHA SRIDHARA wrote:
> Does anyone know what does epsilonRF signify in g_dipoles.
This is only when you have used reaction field, or PME with non-zero
epsilon_surface. With cut-off you get bogus.
> And I am getting a segmentation fault, when I am using the normal .ndx
> file, but when I dont use any index file, I am getting the results. So,
> what kind of .ndx file should I use? And...
Check g_dipoles -h
> Did anyone tried to find the dielectric constant of water using spc216
> model, and does it agree with the normal value of 80?
Yes, it's 65 roughly. See e.g. J Chem Phys 108 pp. 10220-10230 (1998)
> Thanks in advance!
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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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