Try this:
unconstrained_start = no
Also ensure that your .top file is correct.
Also take a look at your starting positions, where is MW?
Also ensure that your waters have the correct order:
eg.
871SOL OW 3496 1.935 2.093 1.901
871SOL HW1 3497 1.902 2.172 1.945
871SOL HW2 3498 1.990 2.126 1.830
871SOL MW 3499 1.938 2.107 1.898
Also try outputting coords for step 20,21,22,23 in the first system
and see what is actually happening.
_______________________________________________
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
