Re: TARGETED MD - GRADUAL INCREASE OF FORCE

From: lcr312 (lcr312_at_163.com)
Date: Sat Mar 15 2008 - 11:45:24 CDT

write a TCL Script




http://www.3aproxy.com/





发件人: Samuel Morales
发送时间: 2008-03-15 04:23:58
收件人: namd-l_at_ks.uiuc.edu; owner-namd-l_at_ks.uiuc.edu
抄送:
主题: namd-l: TARGETED MD - GRADUAL INCREASE OF FORCE

Hi NAMD users!!.

For a TMD, I need to generate a gradual increase of force (K) from X to Y Kcal/mol-1*A-2, by step of X kcal mol−1 Å−2 by a certain time, and between each step, a relaxation time. How can I produce this cycle? .. How would be TMD parameters in NAMD configuration file in this case?


Thanks for yours help,
_______________________________
Samuel Morales Navarro
Licenciado en Bioquímica
Pontificia Universidad Católica de Chile
Centro de Bioinformática y Simulación Molecular
Universidad de Talca
http://cbsm.utalca.cl/

"...For God so loved the world that he gave his one and only Son, that whoever believes in him shall not perish but have eternal life..." John 3.16

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