[gmx-users] EM problem with OPLS and TIP4P

vechism at netscape.net vechism at netscape.net
Tue Sep 26 15:22:46 CEST 2006

 -----Original Message-----
 From: chris.neale at utoronto.ca
 To: gmx-users at 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: 
 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.
 Also try outputting coords for step 20,21,22,23 in the first system and see what is actually happening. 
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