I am attaching the input files of equilibration. The number of atoms in the
system is around 98055. I have done the heating from 0 to 300K for 100 ps
in NVT ensemble using Langevin thermostat. Then I have equilibrated the
system for 5 ns before production.
On Tue, Oct 10, 2017 at 8:35 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> How long did you equilibrate before production? Best to send those .in
> files too.
>
> Bill
>
>
> On 10/10/17 6:47 AM, Leena Aggarwal wrote:
> > I am attaching the input protocol file or production run input file.
> >
> > On Tue, Oct 10, 2017 at 6:39 PM, Elvis Martis <elvis.martis.bcp.edu.in>
> > wrote:
> >
> >> HI,
> >> Can you also send you input protocol file?
> >>
> >>
> >> Best Regards
> >> Elvis Martis
> >> Mumbai, INDIA.
> >>
> >> ________________________________________
> >> From: Leena Aggarwal <leena.hrc.gmail.com>
> >> Sent: 10 October 2017 18:10
> >> To: amber.ambermd.org
> >> Subject: [AMBER] query regarding the restart file of molecular dynamics
> >> simulation
> >>
> >> I am getting '********************' in the restart file. So, while
> >> resubmitting the simulation it is showing the error : "getting new box
> info
> >> from bottom of inpcrd
> >> INFO : old style inpcrd file read".
> >>
> >> "************" error in restart file.
> >> ************-392.8431438 141.4329232************-393.5314779
> 142.1394832
> >> ************-392.6209402 141.4041265 512.3461308 -57.5257819 296.9723761
> >> 559.7273926-176.5667776************ 560.1020382-176.1418198*******
> *****
> >> 559.0035464-175.9871851************ 156.3070715 146.8340440
> 417.5014573
> >> 155.9575107 183.8644124-287.7859939************ 128.6822810
> -44.4453453
> >> ************ 127.7639674 -44.0672594************ 128.8132441 -44.7128400
> >> _______________________________________________
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> >>
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> >>
> >>
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- application/octet-stream attachment: heat.in
- application/octet-stream attachment: equi.in
Received on Tue Oct 10 2017 - 21:30:02 PDT
