-----Original Message-----
From: [EMAIL PROTECTED]
To: gmx-users@gromacs.org
Sent: Wed, 20 Sep 2006 10:28 PM
Subject: [gmx-users] EM problem with OPLS and TIP4P
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
The problema was here. In my old tip4p.itp file the water sites were in reverse order. I just change the order and it works now.
Thanks.
Also try outputting coords for step 20,21,22,23 in the first system and see what is actually happening.
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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
The problema was here. In my old tip4p.itp file the water sites were in reverse order. I just change the order and it works now.
Thanks.
Also try outputting coords for step 20,21,22,23 in the first system and see what is actually happening.
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
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