[gmx-users] 2D simulation of 1 particle in arbitrary analytical potential

Karel Berka karel.berka at upol.cz
Wed Jan 11 14:12:05 CET 2012

Dear all,
my colleague would like to calculate free energy profile for a single
virtual particle in 2D case given the arbitrary analytical potential
defined in x and y positions of the particle.

Is it possible to calculate such special simulation in Gromacs? Or how
Gromacs should be hacked to be used in such occasion?
The reason for use of gromacs is that he would like to use other
internal GROMACS routines for free energy calculations.

Zdraví skoro zdravý
Karel "Krápník" Berka

RNDr. Karel Berka, Ph.D.
Palacký University in Olomouc
Faculty of Science
Department of Physical Chemistry
tř. 17. listopadu 1192/12
771 46 Olomouc
tel: +420-585634769
fax: +420-585634769
e-mail: karel.berka at upol.cz


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