David van der Spoel
spoel at xray.bmc.uu.se
Wed Jan 23 10:59:27 CET 2002
On Wed, 23 Jan 2002, Marc Lensink wrote:
>does anybody happen to have an equilibrated box of water with a
>medium-sized hydrophobic cosolvent lying around?
>I would be looking for water with 5 to 10 mol% of t-butanol or
>1-butanol or so.
I don't ave any lying around anymore, but it is really easy to make...
Take the decane+water system (topology and coordinate in share/top)
Modify the topology to change C5 into OA, and C6 into HO, take out the
extra dihedrals, angles and bonds.
Use grep -v C7 dec.gro | grep -v C8 | grep -v C9 | grep -v C10 > new.gro
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://zorn.bmc.uu.se/~spoel
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