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-----Original Message-----<br>
From: chris.neale@utoronto.ca<br>
To: gmx-users@gromacs.org<br>
Sent: Wed, 20 Sep 2006 10:28 PM<br>
Subject: [gmx-users] EM problem with OPLS and TIP4P<br>
<br>
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Try this: <br>
unconstrained_start = no <br>
<br>
Also ensure that your .top file is correct. <br>
<br>
Also take a look at your starting positions, where is MW? <br>
<br>
Also ensure that your waters have the correct order: <br>
eg. <br>
871SOL OW 3496 1.935 2.093 1.901 <br>
871SOL HW1 3497 1.902 2.172 1.945 <br>
871SOL HW2 3498 1.990 2.126 1.830 <br>
871SOL MW 3499 1.938 2.107 1.898 <br>
<br>
<br>
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.<br>
Thanks.<br>
<br>
<br>
Also try outputting coords for step 20,21,22,23 in the first system and see what is actually happening. <br>
<br>
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