Yes. Namely at the very step the velocities should be inverted to invert a time flow.
My remark was addressed namely to the word "initial". 2008/8/21 Berk Hess <[EMAIL PROTECTED]>: > Surely inverting the velocities changes the direction of the system > evolution. > The state of the system is given by x and v. The evolution is determined > by the state and the potential. The only time direction information is in > the sign of v. > Note that due to numerical issues you will never get back the inverse of > an original trajectory when inverting the velocities. > > Berk > > > ________________________________ >> Date: Thu, 21 Aug 2008 16:53:07 +0300 >> From: [EMAIL PROTECTED] >> To: [EMAIL PROTECTED]; gmx-users@gromacs.org >> Subject: Re: [gmx-users] Re: Simulations backward in time >> CC: >> >> In conf.gro? It will change only the first steps but will not change >> the direction of the system evolution. >> >> As I understand, the topicstarter wanted to perform the simulation >> "backwards"... >> >> Vitaly >> >> 2008/8/21 Jochen Hub <[EMAIL PROTECTED]>: >> > Vitaly Chaban wrote: >> >>> >> >>> I wanted to perform some simulations backward and forward in time (for >> >>> transition path sampling ). If I specify a negative value for 'dt' in >> >>> the >> >>> mdp file, would that work for backward integration of the equations of >> >>> motion ? >> >>> >> > >> > You could also invert the initial velocities. Shouldn't that be the same >> > as >> > using a negative dt ? >> > >> > jochen >> > >> > -- >> > ************************************************ >> > Dr. Jochen Hub >> > Max Planck Institute for Biophysical Chemistry >> > Computational biomolecular dynamics group >> > Am Fassberg 11 >> > D-37077 Goettingen, Germany >> > Email: jhub[at]gwdg.de >> > Tel.: +49 (0)551 201-2312 >> > ************************************************ >> > >> >> >> >> -- >> Vitaly V. Chaban >> School of Chemistry >> National University of Kharkiv >> Svoboda sq., 4, Kharkiv 61077, Ukraine >> email: [EMAIL PROTECTED] >> skype: vvchaban >> _______________________________________________ >> gmx-users mailing list gmx-users@gromacs.org >> http://www.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php > > ________________________________ > Express yourself instantly with MSN Messenger! MSN Messenger -- Vitaly V. Chaban School of Chemistry National University of Kharkiv Svoboda sq., 4, Kharkiv 61077, Ukraine email: [EMAIL PROTECTED] skype: vvchaban _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php