[gmx-users] Force analysis

Janne Hirvi janne.hirvi at joensuu.fi
Wed Jan 25 13:14:06 CET 2006


I am wondering if there is any way in Gromacs to extract force acting on a
specific atom or group. Atleast g_energy doesnt support this property. I would
like to have forces in different directions to be able to calculate friction
coefficient as a ratio of the friction force and the normal load. One way could
be saving forces to the trajectory and then extracting those with own code, but
I would like to have comment if there is other possibilities or if someone has
already coded this kind of program? 

Thanks for any help! 


Janne Hirvi, MSc(Physical Chemistry), Researcher
University of Joensuu, Department of Chemistry, P.O.Box 111 80101 Joensuu, FI
Tel: +358 13 2514544 & +358 50 3474223
E-mail: Janne.Hirvi at joensuu.fi & hirvi at cc.joensuu.fi

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