[gmx-users] Cut off setting

Wende Tian tianwende at suda.edu.cn
Wed May 8 17:09:03 CEST 2013

Hi everyone,

I want to calculate the LJ potential with different Cut-off for simulation
in a reduced unit (LJ unit).

For example, the cut-off for  LJ potential of A-A, A-B, and B-B is 1.12246
(repulsive), 1.12246, and 2.5 (attractive, respectively;

However, it seems that the Cut-off only can be set once. How to deal with
the problem except tables?  Thanks in advance!

Best Wishes From Suzhou, China

Wen-de Tian (田文得), Ph. D
Email     : tianwende at suda.edu.cn
Website : http://scm.suda.edu.cn/pweb/csmpg

Center for Soft Condensed Matter Physics and Interdisciplinary Research,
Soochow University,
Suzhou 215006,


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