[gmx-users] -shell in genbox

Dmitry Kovalsky dikov at imbg.org.ua
Thu Sep 26 11:30:24 CEST 2002

Hi there
can anybody explain the sence of an option -shell in genbox programm
Wether I use it or not I get finally the same number of water molecules 
I mean
#genbox  -cp prot_b4genbox_shell.gro -cs -o prot_b4em -p prot


#genbox -cp prot_b4genbox_shell.gro -cs -o prot_b4genbox -p prot -shell 0.15
#genbox -cp prot_b4genbox.gro -cs -o prot_b4em -p prot

I get the same overall number of water molecules.

I also noticed when the -princ option in editconf is used, the following 
genbox with -shell option resulted in 0 water molecules.

Thanks in advance
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

More information about the gromacs.org_gmx-users mailing list