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.be...@upol.cz **************************************************************** -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
