Re: [gmx-users] output control

Thanks Pierre. What if I dont want to stop the simulation and use its output as the input for the next simulation? On Mon, Oct 12, 2015 at 10:15 AM, Pierre Ghesquiere < pierre.ghesqui...@univ-perp.fr> wrote: > Hi, > > I think you could do two successive trajectories. One during the 1.8 ns > and a

Re: [gmx-users] output control

Hi, I think you could do two successive trajectories. One during the 1.8 ns and another of 200ps. Then you use different writing frequencies for the two simulations. -- P. Maryam Kowsar a écrit : Dear users, I have a simulation which lasts in 2ns and has around 4G trajectory if Iset ns

[gmx-users] output control

Dear users, I have a simulation which lasts in 2ns and has around 4G trajectory if Iset nstxout = 1000. I need the output file of coordinates and velocities written every step which means a 4000G output file! Is there a way that I can manage the tarjectory so that only in the last 200ps of simulat

Re: [gmx-users] bond lenght distribution?

On 10/11/15 7:23 PM, Frank Zack wrote: Hi, how can I compute the bond-lenght distribution of my trajectory? I used to use gmx bond, but now im using VERSION 5.0.7-dev-20151003-1909f2f-dirty and there is no such tool. I can only calculate inter-particle distances. But this is not the same as

[gmx-users] bond lenght distribution?

Hi, how can I compute the bond-lenght distribution of my trajectory? I used to use gmx bond, but now im using VERSION 5.0.7-dev-20151003-1909f2f-dirty and there is no such tool. I can only calculate inter-particle distances. But this is not the same as bondlengths. thx for any advice. regards,fr

[gmx-users] when will q4md-forcefieldtools.org be back

Dear gxmers, q4md-forcefieldtools.org is very important for my current project, but has been down for 2 weeks. Does any one has idea when will this website be back? Thank you so much~ yours bob -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Li