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Hi,<br><br>You don't want to mess with the topology, you will be simulating a quit different<br>system when you turn off constraints. Also Gromacs does not optimize based<br>on names, since the name might not say anything about the molecule.<br>I don't know what effect of what optimizations you want to test,<br>but setting the environment variable GMX_NO_SOLV_OPT will turn off<br>the special inner-loops for water.<br><br>Berk<br><br>> Date: Fri, 5 Mar 2010 11:31:50 +0100<br>> From: schlesi@uni-mainz.de<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] Turn-off water optimisation<br>> <br>> Dear all,<br>> I simulated water (spc) with the ffG53a5 force field. For testing <br>> propose i want to turn of the water optimisation. How do i do this?<br>> So far i have tried:<br>> * contraints = none<br>> * define = -DFLEXIBLE<br>> * took the spc.itp file and deleted all the stuff for settle and the <br>> other force fields, changed resname from SOL to WAT (also spc.itp -> <br>> wat.itp)<br>> <br>> But all the time i the log file there is this line:<br>> Enabling SPC water optimization for 1184 molecules.<br>> <br>> Espically with the last option (change of the spc.itp) i don't how <br>> GROMACS recorgnises that i simulate SPC water, because i has a different <br>> name and so.<br>> <br>> Thanks for your help in advance.<br>> Greetings<br>> Thomas<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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