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Hi,<br><br>You can not use constraints with normal modes.<br>A user should not see software inconsistency errors,<br>we should add a check for constraints with nm.<br><br>Berk<br><br>> From: zhao0139@ntu.edu.sg<br>> To: gmx-users@gromacs.org<br>> Date: Thu, 1 Apr 2010 17:28:47 +0800<br>> Subject: [gmx-users] the LINCS and SETTLE constraint connection matrices are mass weighted<br>> <br>> Hi, <br>> <br>> What does this mean?<br>> <br>> Program mdrun, VERSION 4.0.7<br>> Source code file: constr.c, line: 243<br>> <br>> Software inconsistency error:<br>> constrain called for forces while not doing energy minimization, can not<br>> do this while the LINCS and SETTLE constraint connection matrices are<br>> mass weighted<br>> <br>> Below is part of the .mdp file. I do not know which part is wrong cause<br>> it's hard for me to understand the error they described.<br>> <br>> ; Parameters describing what to do, when to stop and what to save<br>> integrator = nm <br>> constraints = hbonds<br>> emtol = 1000.0 <br>> emstep = 0.01 <br>> nsteps = 500 <br>> <br>> nstlist = 1 <br>> ns_type = grid <br>> rlist = 0.3 <br>> coulombtype = Switch <br>> vdwtype = Switch<br>> rcoulomb = 0.1 <br>> rvdw = 0.1 <br>> pbc = xyz <br>> <br>> Thanks for any explanations.<br>> <br>> lina<br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br> <br /><hr />New Windows 7: Simplify what you do everyday. <a href='http://windows.microsoft.com/shop' target='_new'>Find the right PC for you.</a></body>
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