Thank you Justin so much... In case of this system rectangular (10x10x25) is working.. SMD is over with out any error.. Thank you..
On Wed, Apr 2, 2014 at 12:03 AM, Justin Lemkul [via GROMACS] < ml-node+s5086n5015557...@n6.nabble.com> wrote: > > > On 4/1/14, 2:18 PM, Kalyanashis wrote: > > Thank you so much Justin. Now I am trying with a rectangular box. I don > not > > whether it will work or not. > > > > There shouldn't be any guesswork involved. You know what the initial COM > separation is (or you can easily calculate it or wait for grompp to print > it > out), and you know from pull_rate1 and the number of steps what the > maximum > displacement should be, so you can plan accordingly. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > [hidden email] <http://user/SendEmail.jtp?type=node&node=5015557&i=0> | > (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > ================================================== > -- > 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 [hidden > email]<http://user/SendEmail.jtp?type=node&node=5015557&i=1>. > > > > ------------------------------ > If you reply to this email, your message will be added to the discussion > below: > > http://gromacs.5086.x6.nabble.com/Erro-in-SMD-simulation-tp5015535p5015557.html > To start a new topic under GROMACS Users Forum, email > ml-node+s5086n4370410...@n6.nabble.com > To unsubscribe from Erro in SMD simulation.., click > here<http://gromacs.5086.x6.nabble.com/template/NamlServlet.jtp?macro=unsubscribe_by_code&node=5015535&code=a2FseWFuLmNoZW0uaW5AZ21haWwuY29tfDUwMTU1MzV8NTkxMDYyNTYz> > . > NAML<http://gromacs.5086.x6.nabble.com/template/NamlServlet.jtp?macro=macro_viewer&id=instant_html%21nabble%3Aemail.naml&base=nabble.naml.namespaces.BasicNamespace-nabble.view.web.template.NabbleNamespace-nabble.view.web.template.NodeNamespace&breadcrumbs=notify_subscribers%21nabble%3Aemail.naml-instant_emails%21nabble%3Aemail.naml-send_instant_email%21nabble%3Aemail.naml> > -- Kalyanashis Jana email: kalyan.chem...@gmail.com -- View this message in context: http://gromacs.5086.x6.nabble.com/Erro-in-SMD-simulation-tp5015535p5015936.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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.
