> I thought the flag -mol > calculates > the momentum autocorrelation function, so in my opinion the result has > to be divided > by the square of the masses of the molecules to obtain the diffusion > constant.
Flo, you're completely right. Sorry for my mistake as for normalization here. -- Vitaly _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
