R: Re: [gmx-users] g_dist explanation

Thanks for the explanation. I should have used apt values for nstxtcout to get what I want. Thanks again Shilpi Il 23.04.12, "Justin A. Lemkul" ha scritto: > > > On 4/23/12 10:59 AM, Shilpi Chaurasia wrote: > >  Hi Gromacs users, > > > >I am using

[gmx-users] g_dist explanation

 Hi Gromacs users, I am using pull code to separate two units of a protein dimer. I have run the pulling simulation for 650 ps and got pullx.xvg and pullf.xvg files, where the data is printed at every 0.01 ps (according to pull_nstxout & pull_nstfout, both are 10 in this case) as given below

Re: [gmx-users] pull code problem: between protofilaments

r > protofilament. Here, the COM distance between the pull group (dimer of > PRO-2) and reference group (tetramer of PRO-1) first decreases and then > increases while it moves. How can I simulate this operation by using pull > code? > > Thanks, > > best regards, > Shilp

[gmx-users] pull code problem: between protofilaments

RO-1) first decreases and then increases while it moves. How can I simulate this operation by using pull code?  Thanks, best regards, Shilpi Chaurasia -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at

Re: [gmx-users] pull code: distance between pull grp and ref grp is more than usual at the begining of simulation (at 1st time frame 1 ps)

6447   -0.6778135   -0.9723339  -14.9798260   25.000   15.0236931   -0.6710443   -0.9711208  -14.9772491 Best regards, Shilpi Chaurasia On 09/09/11, "Justin A. Lemkul" wrote: > > > Shilpi Chaurasia wrote: > > I am trying to pull apart two di

[gmx-users] pull code: distance between pull grp and ref grp is more than usual at the begining of simulation (at 1st time frame 1 ps)

) pull_group1 = dimer_pull   ; pull group pull_rate1  = 0.1   pull_k1 = 1000  pull_nstfout    = 10   pull_nstxout    = 10 best regards, Shilpi Chaurasia -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx