Dear Bruce, Thank you very much for your suggestion.
I tried as you said. But the only difference Which I saw is that the temperautre goes upto 314 (I tried it with 10ps MDrun). After that I tried for 100ps MDrun. I used the same parameters which you have mentioned in the previous mail. I didnt change anything. And while running the grompp program for simulated annealing.. I am getting these warnings: ARNING 1 [file full.mdp, line unknown]: Unknown left-hand coulomb type in parameter file WARNING 2 [file full.mdp, line unknown]: Unknown left-hand anneaing in parameter file WARNING 3 [file full.mdp, line unknown]: Unknown left-hand anneling_npoints in parameter file can any one help to solve this problem!! Thanks in advance. with prayers, Poornima --- [EMAIL PROTECTED] wrote: > Hi Poornima, > > It could be that you are defining two > energy/temperature groups: > >tc-grps = Protein SOL > >tau_t = 0.1 0.1 > >ref_t = 300 300 > >; Energy monitoring > >energygrps = Protein SOL > > but then only defining annealing protocols for one > group: > >;simulated annealing > >anneling = single > >anneling_npoints = 5 > >anneling_time = 2 4 6 8 10 > >anneling_temp = 320 338 350 360 370 > > I think it should be like this: > > annealing = single single > annealing_npoints = 5 5 > annealing_time = 2 4 6 8 10 2 4 6 8 10 > annealing_temp = 320 338 350 360 370 320 338 350 360 > 370 > > Have a look at the mdp options part of the online > manual and check the SA part. > > Cheers, > > Bruce > > -- > Dr. Bruce F. Milne PhD > CEQOFFUP > Faculdade de Farmácia > Universidade do Porto > Rua Aníbal Cunha - 164 > 4050-047 > Porto > Portugal > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet > Messaging Program. > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > 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/mailing_lists/users.php > __________________________________________________________ Yahoo! India Matrimony: Find your partner now. Go to http://yahoo.shaadi.com _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php
