[gmx-users] constarint algorithm

[Dmitry Kovalsky]

 Dear ALL,

I wonder about the possible distortion of a calculated protein trajectory, if 
LINCS or SHAKE is used. In other words, what is the best correlation of 
timestep-constraint_algortithm vs. protein_structure_rigidity?

All the comments and suggestion are appreciated.

sincerely,

Dmitry

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

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