colvars: How to implement a collective variable of vector type?

From: yjcoshc (
Date: Sat Mar 10 2018 - 03:27:54 CST


I want to implement a vector collective variable in NAMD through the
colvars module. It can calculate the least square fitted plane among
multiple atomgroups and return the normal vector of the plane. The
example pathCV script in colvartools folder seems scalar type only. Any
suggestion of implementing a vector type one? I have finished a sample
C++ code to calculate this. How do I incorporate it in colvars?


Haochuan Chen

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:19:45 CST