Andrés Ortega Ing. Electrónica Universidad del Valle El 13/01/2014, a las 8:59, "Thomas Schlesier" <schl...@uni-mainz.de> escribió: > Since the spring has a finite force constant, it is quite naturally that one > observes fluctuations in the distance (between reference and pulled group) > and forces. > Greetings > Thomas > > > Am 11.01.2014 22:45, schrieb > gromacs.org_gmx-users-requ...@maillist.sys.kth.se: >>> Hi, >>> > >>> >Dear Gromacs Users >>> > >>> >I was running de Umbrella Sampling Tutorial, and when i get the frames from >>> >the trajectory, there are some frames like this: >>> > >>> >489 5.3776196 >>> >490 5.3817739 >>> >491 5.3752654 >>> >492 5.3619911 >>> >493 5.3890083 >>> >494 5.3918220 >>> >495 5.4115819 >>> >496 5.4074620 >>> >497 5.4386061 >>> >498 5.4179682 >>> >499 5.3942749 >>> >500 5.3905423 >>> > >>> >is this ok? , they shouldn?t be always move away from the other molecule ? >>> > >> This is perfectly fine. At this COM distance, there is no appreciable >> interaction between the reference and pulled groups, so the pulled group >> mostly >> just diffuses randomly at this point. Remember that the spring is pulled >> with >> constant velocity, but the pulled species only responds to both this applied >> force and the forces within the system, which at this point are just >> collisions >> with the solvent. >> >> -Justin > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.