[gmx-users] shell again

Dmitry Kovalsky dikov at imbg.org.ua
Fri Nov 1 11:37:34 CET 2002

Dear David

I'm sorry if I didn't express correctly myself.

I'm following an ordinary way.
When I construct my system, I first create a box for a protein with editconf 
programm.  After I solvate the protein with shell option in genbox (this 
generates few water molecules around the protein) and drope again resulted 
system into genbox to generate all others water molecules in order to fill 
out the box. After this all I remove from final.gro file all waters that were 
generated with first genbox run. 

About the shell that was removed I talked about

Sincerely yours,


Ph.D. Student Dmitry Kovalsky
Institute of Molecular Biology & Genetics
150 Akad. Zabolotnogo Street,
Kiev-143, 03143

E-mail: dikov at imbg.org.ua
Fax:  +380 (44) 266-0759
Tel.: +380 (44) 266-5589

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