RE: [gmx-users] multiple time step

. Berk > Date: Wed, 30 Jun 2010 01:41:01 -0400 > From: chris.ne...@utoronto.ca > To: gmx-users@gromacs.org > Subject: [gmx-users] multiple time step > > I recall seeing something online about how gromacs developers have > decided to focus on increasing the overa

[gmx-users] multiple time step

I recall seeing something online about how gromacs developers have decided to focus on increasing the overall speed and allowing generally large timesteps (via e.g. angle constraints) vs. implementing multiple timestepping (no mailing list ref. sorry). I agree that this is not a logically e

Re: Antw: [gmx-users] multiple time step

Hi, I don't know what you aim to study, but consider the benefits and drawbacks of the programs and integration algorithms carefully if you want to use the multiple timestep algorithm to perform speedy calculations. More specifically: Is e.g NAMD with the multiple timestep algorithm really fa

Antw: [gmx-users] multiple time step

Hallo, I would try to use the program protomol. There are many possibilities for performing multiple timestepping. Emanuel >>> oguz gurbulak 29.06.10 15.41 Uhr >>> Dear All, Is it possible to carry out multiple time step molecular dynamics simulations in Gromacs 4.0. versions ? Coul

[gmx-users] multiple time step

multiple timesteps are not possible as far as gromacs 4.0.7. NAMD can do this. -- original message -- Is it possible to carry out multiple time step molecular dynamics simulations in Gromacs 4.0. versions ? Could you please give me some information about this issue ? Thank you very much for

[gmx-users] multiple time step

Dear All, Is it possible to carry out  multiple time step  molecular dynamics simulations in Gromacs 4.0. versions ? Could you please give me some information about this issue ? Thank you very much for your attention. Kind regards. -- gmx-users mailing listgmx-users@grom

RE: [gmx-users] multiple time step algorithm

Dear Berk Hess, I am Cristina Greco. When I first wondered why there were no multiple or adaptive timestep methods implemented I suspected that the reasons had to do with compatibility with other options.I was just interested because I want to set up a simulation to study problems connected wi

RE: [gmx-users] multiple time step algorithm

Date: Tue, 13 May 2008 12:51:57 +0200 From: [EMAIL PROTECTED] To: gmx-users@gromacs.org Subject: Re: [gmx-users] multiple time step algorithm Berk Hess wrote: It would also make the code more complicated than it already is. Berk. It may be useful to incorporate these

Re: [gmx-users] multiple time step algorithm

David van der Spoel wrote: > Ran Friedman wrote: >> Berk Hess wrote: >>> It would also make the code more complicated than it already is. >>> >>> Berk. >> It may be useful to incorporate these things as part of the source >> but to compile them only if requested by the user, as done e.g. in >> so

Re: [gmx-users] multiple time step algorithm

Ran Friedman wrote: Berk Hess wrote: It would also make the code more complicated than it already is. Berk. It may be useful to incorporate these things as part of the source but to compile them only if requested by the user, as done e.g. in some features of charmm. This will make the main

Re: [gmx-users] multiple time step algorithm

Berk Hess wrote: > It would also make the code more complicated than it already is. > > Berk. It may be useful to incorporate these things as part of the source but to compile them only if requested by the user, as done e.g. in some features of charmm. This will make the main code only minimally mo

Re: [gmx-users] multiple time step algorithm

. > From: [EMAIL PROTECTED] > Date: Tue, 13 May 2008 12:16:04 +0200 > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] multiple time step algorithm > > Dear David av der Spoel > > Thanks for answering. I

RE: [gmx-users] multiple time step algorithm

parallelization. It would also make the code more complicated than it already is. Berk. > From: [EMAIL PROTECTED] > Date: Tue, 13 May 2008 12:16:04 +0200 > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] multiple time step algorithm > > Dear David av der Spoel > >

Re: [gmx-users] multiple time step algorithm

Dear David av der Spoel Thanks for answering. I was just curious to know why you chose not to implement them. Have a nice day On Tue, 13 May 2008 12:00:43 +0200, David van der Spoel said: > > Cristina GRECO wrote: > > Dear Gromacs users and developers, > > > > it seems to me that Gromacs does

Re: [gmx-users] multiple time step algorithm

Cristina GRECO wrote: Dear Gromacs users and developers, it seems to me that Gromacs does not allow for multiple time step nor adaptive timestep MD. Is that correct or did I miss something? If that's true what's the reason ? For example, would there be problems in running such algorithm in p

[gmx-users] multiple time step algorithm

Dear Gromacs users and developers, it seems to me that Gromacs does not allow for multiple time step nor adaptive timestep MD. Is that correct or did I miss something? If that's true what's the reason ? For example, would there be problems in running such algorithm in parallels? Thanks to all