k.bettinger at dkfz-heidelberg.de
Wed Sep 18 17:41:49 CEST 2002
I want to use the dmso-box included in the top-files from gromacs.
Does anybody know why this box has only a density of about 790g/l, while
data are about 1100g/l ? (If not I would simply decrease the size of
the box till the density is 1100)
Do I have to change the dielectrical constant to the experimental value
of dmso for the simulations?
Why doesn't genbox treat these files as solvent (command: genbox -cs
dmso.gro ....), but always includes
only this one box with 208 dmso-molecules? That means the number of
molecules depends not on the box volume (like the waterbox) and the
created box is not randomly filled.
Thank you for any help and information!
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