[gmx-users] alter the box

Dmitry Kovalsky dikov at imbg.org.ua
Wed Jul 7 14:14:08 CEST 2004

Hi there

I'm simulating my protein with lots of water molecules and ions included. My 
box type is octahedron.  Now I want to decrease the box dimensions in order 
to spped up my calculations. Is there a  way I can do this after which the 
velocities of the remaining atoms will be preserved and I can readily 
continue the simulation? Or I should extract protein, recreate a new box, 
fill it with waters and so on?


Sincerely yours,

Ph.D. Student Dmytro Kovalskyy
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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