> Now if you think of following this last suggestion, don't bother. > There's no point in doing EM on a frozen system :D
Well, that's a touch strong... you might want to do EM with a structure frozen to optimize something else (here the extra waters), but that doesn't make much sense in the context of MD system preparation, as you point out below. > Don't do EM in the > first place then. The reason you want to do EM (and this is where the > manual comes in handy) is to rid the crystal structure of bad > contacts. So you DON'T want it NOT to change (you want it to change, > that is). Besides, your crystal structure didn't include the hydrogens > of your water molecule. So these will have to find a proper position > anyway. Mark _______________________________________________ gmx-users mailing list [email protected] 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
