[gmx-users] g_sorient with tip4p
kay.gottschalk at weizmann.ac.il
Sun Jul 13 17:52:01 CEST 2003
Good idea, thanks!
On Sunday, July 13, 2003, at 04:10 PM, David wrote:
> On Sun, 2003-07-13 at 14:53, Kay Gottschalk wrote:
>> Hi there,
>> did anyone try to use g_sorient with tip4p? It complains that the
>> solvent has more than 3 atoms. One could try to convert the trajectory
>> to let's say gro format and 'manually' remove all the dummy atoms, but
>> perhaps there is a better way. Any ideas?
> You can do it with trjconv and an index file.
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> Groeten, David.
> Dr. David van der Spoel, Dept. of Cell and Molecular Biology
> 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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