[gmx-users] shell again

[Dmitry Kovalsky]

Hi there, 

Tracing back a problem with option -shell ( Vol 1 #412) in genbox programm
I have found out that depending on the shell value I get different results.

I have used tried 0.3. and 0.15 nm shell and got very quickly (1 ns) two 
distinct resulted conformations. 

So I'm wondering how shell can influence the dynamics of a protein


Sincerely yours,

Dima

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

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