[gmx-users] Genbox - Removal of Unwanted Waters
David van der Spoel
spoel at xray.bmc.uu.se
Mon May 8 19:42:40 CEST 2006
Arneh Babakhani wrote:
> Thanks for the input. Is there a way to restrict the water from a
> certain space (in other words, to confine it a certain location)?
just the shell option, otherwise no.
> David van der Spoel wrote:
>> Arneh Babakhani wrote:
>>> Hello all,
>>> How do you remove unwanted waters (or how do you prevent genbox from
>>> placing unwanted waters) after you solvate by genbox?
>>> This problem was posted once before,
>>> but it doesn't seem like it was resolved. Is there an easy way to do
>>> this (aside from going into the .gro file and manually deleting the
>>> unwanted waters!)
>> genbox 3.3.1 has an option to set the maximum number of waters.
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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://folding.bmc.uu.se
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