Berk, > Another question, just to be sure. > Have you actually checked that the other code really gets the distances > right up to 1e-12?
Yes. > Berk > >> Date: Thu, 5 Feb 2009 12:03:21 -0600 >> From: [email protected] >> To: [email protected] >> Subject: [gmx-users] shake for water >> >> All, >> >> A quick question on constraints... I'm using TIP4P-Ew in gromacs 3.3.2 >> and am concerned with reproducing energies from another code very >> precisely for several specific snapshots. I am doing a zero-step mdrun >> of a setup with one small molecule and two tip4p-ew water molecules. >> >> Anyway, I have set the shake tolerance to 1e-12 in the mdp file, but >> to my surprise the internal water distances are good only to 1e-06 and >> 1e-07. Is this expected behavior? Note that I am running in double >> precision. I assumed that, er, the distances should converge to the >> shake tolerance. >> >> Thanks, >> David >> _______________________________________________ >> gmx-users mailing list [email protected] >> 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 > > ________________________________ > Express yourself instantly with MSN Messenger! MSN Messenger > _______________________________________________ > gmx-users mailing list [email protected] > 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 > _______________________________________________ gmx-users mailing list [email protected] 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
