[gmx-users] the vdw and electrostatic energy

Dechang Li li.dc06 at gmail.com
Thu Apr 16 13:51:19 CEST 2009

Dear all, 

     When we do a MD simulation, we always set a cutoff 
of non-bonded interactions, e.g. r=1.2 nm. When the 
simulation finished, we can use the command 
g_energy -f ener.edr -s ... to abtain the non-boned 
energy of the system. My question is whether the non-bonded 
energy values dependent on the non-bonded cutoff? If YES,
there may be no problem of the vdw interaction (LJ-SR), 
because the vdw interaction vanish in a short distance. But 
how about the electrostatic term with the distance dependence
 of 1/r^2 ?

Best regards,

Dechang Li, Ph.D Candidate
Department of Engineering Mechanics
Tsinghua University
Beijing 100084
P.R. China 

Tel:   +86-10-62773574(O) 
Email: lidc02 at mails.tsinghua.edu.cn


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