> Vitaly V. Chaban wrote: >> If your model gives a correct fluid density with NPT, use NPT. If it >> does not, then use NVT. >> This is a quick practical guide, not not read much. :) > > Sounds dangerous :-) If the model produces a wrong density, you'd want > to be reasonably confident your observable is not linked to the > underlying cause, before just proceeding at NVT... Sounds like a really > easy criticism for a reviewer to knock back a paper on.
Mark, It sounds dangerous if the model is not thoroughly tested. If you know that the model is OK using NVT, but it gives a bit wrong density with NPT - this is an argument to select the first ensemble. Such behaviour is peculiar to a big number of "rigid particle" models. Vitaly _______________________________________________ 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
