Mark,
> Anything else you've known and understood about distance restraints in > some unknown context doesn't matter. What's written in the GROMACS > manual matters for using them in GROMACS :-) > So because I'm not quite understood those equations I could not properly define my restrains (wich are in the form presented in mu example in previous message) in accordance to the form presented in Gromac's manual. i think it'll be kindly from you to provide the Gromacs restrain section (http://www.gromacs.org/Documentation/How-tos/Distance_Restraints) with some more detailed example of application of such disres. It's not quite understtod how the values 0 0.3 and 0.4 are correspond to the real restrains wich would be obtained from experimental data ( Commonly it's single value of the some range like 0.4<R<0.5 ) > > I already answered this. > http://lists.gromacs.org/pipermail/gmx-users/2012-March/069301.html I've found only theoretical explanation of such possibility ( gradually increasing force constant during simulation). But I intresting in practical implementation. Could I do it in scope of single MDrun by some options in mdm fle or should I do step-by-step series of simulation with gradually changing forces appplied on the disres in each MDrun? James -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
