[gmx-users] on direction of pull.ppa

Xu Yong yxu at mail.shcnc.ac.cn
Thu Oct 24 11:08:56 CEST 2002

hi, all

now I do some AFM pulling work. I add the parameter to pull.ppa, but there are two parameters I can't understand. 

direction   = 0.0 0.0 1.0
r0_group2   = 0.0 0.0 3.30
I select AFM as runtype parameter
what is the meaning of those number. If given the coordinate of center of mass of two groups (reference_group and group_1), how to calculate and fill the direction and r0_group2 parameter.

thanks you for answer 

Best Regards 				

Xu Yong

 Center for Drug Discovery & Design     
 State Key Laboratory of Drug Research
 Shanghai Institute of Materia Medica
 Chinese Academy of Sciences
 294, Taiyuan Road
 Shanghai 200031
 People's Republic of China
 E-mail: yxu at mail.shcnc.ac.cn 
       & yxu at iris3.simm.ac.cn
 Phone: 86-21-64311833-615/222(L)
   Fax: 86-21-64318401

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