Hi everybody, I'm doing calculations with results, that I receive from tpi insertions. As I don't get the results I am heading for, I starded to wonder weather I interpretate the values in the columns of the xvg file correct.
Hear is the head of the xvg files and next to it my interpretation of its meaning @ s0 legend "-kT log(<Ve\S-\8b\4U\N>/<V>)" = the total average of -kT*ln(<V*exp(-beta*Psi)>/<V>) /@ s1 legend "f. -kT log<e\S-\8b\4U\N>" = -kT*ln(<exp(-beta*Psi)>) of one frame @ s2 legend "f. <e\S-\8b\4U\N>" = <exp(-beta*Psi)> of one frame *** @ s3 legend "f. V" = V of one frame *** @ s4 legend "f. <Ue\S-\8b\4U\N>" = no idea @ s5 legend "f. <U\sVdW rest\Ne\S-\8b\4U\N>" = no idea The values that I need are these branded with "***". Were my suggesstions right? Regards, Rolf _______________________________________________ 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/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/mailing_lists/users.php