-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear colleagues,
It looks like genion behaviour has changed in gromacs 3.3.1 as compared to 3.3 I still have both binaries in my machine and when using identical inputs to add some Na cations the new one (3.3.1) adds them randomly, while the previous one adds them at the most favorable electrostatic potential positions, as I intended to. I have looked in the (v. 3.3) documentation but I have failed to find a reason for this. Should I change something in my input file (or at the command line) in order to get genion from v.3.3.1 adding the cations non-randomly? Thank you for your help, and sorry if it was a trivial question. Cheers, Miguel - -- Miguel Ortiz Lombardía Centro de Investigaciones Oncológicas C/ Melchor Fernández Almagro, 3 28029 Madrid, Spain Tel. +34 912 246 900 Fax. +34 912 246 976 email: [EMAIL PROTECTED] www: http://www.ysbl.york.ac.uk/~mol/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Je suis de la mauvaise herbe, Braves gens, braves gens, Je pousse en liberté Dans les jardins mal fréquentés! Georges Brassens -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.1 (GNU/Linux) iD8DBQFEOl5BF6oOrDvhbQIRAoLKAJ95T0+5rROR3NADN5seOnmaihpDpwCeNLco E0gGQP2715f8SgzTt6LKCsA= =vP3d -----END PGP SIGNATURE----- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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