Dear Gigo: I've never used tip5p, but perhaps you could add some LJ terms to the opls_120 definition, do your minimization, then remove the fake LJ term on opls_120 and run your MD?
If that doesn't work, then you might be able to minimize your system using FLEXIBLE tip3p water and then use a script to convert the tip3p into tip5p. I expect that you can set 0,0,0 coordinates for each of the tip5p dummy atoms and that they will get correctly positioned in your first mdrun step with tip5p. Chris. -- original message -- Dear Mark, Thank you for your reply. Unfortunately, TIP5P is completely rigid and the FLEXIBLE define will not change it. Any other ideas? Best, g On 2013-09-24 23:51, Mark Abraham wrote: > You should be able to minimize with CG and TIP5P by eliminating > constraints, by making the water use a flexible molecule, e.g. define > = -DFLEXIBLE (or something). Check your water .itp file for how to do > it. > > Mark -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
