[gmx-users] NVT and NVE
David van der Spoel
spoel at xray.bmc.uu.se
Fri Mar 28 11:20:09 CET 2008
JMandumpal wrote:
> Dear list,
>
> These are the energy I obtained running 60ps NVE of 500 TIP5P
> water molecules- I still wonder why the energy has not been converged
> even having run for 160 ps in total (100 NVT + 60 NVE).
>
>
it is difficult to run NVE.
what constraint settings etc. do you use and what cutoffs.
> 100.000000 -15887.623027
> 101.500000 -15887.961065
> 103.000000 -15894.289055
> 104.500000 -15898.915859
> 106.000000 -15903.562196
> 107.500000 -15906.540627
> 109.000000 -15912.662455
> 110.500000 -15915.571468
> 112.000000 -15917.889520
> 113.500000 -15923.955612
> 115.000000 -15929.135491
> 116.500000 -15932.507824
> 118.000000 -15937.882055
> 119.500000 -15941.562218
> 121.000000 -15945.644608
> 122.500000 -15949.063632
> 124.000000 -15953.389791
> 125.500000 -15957.524802
> 127.000000 -15962.299775
> 128.500000 -15967.579640
> 130.000000 -15972.576889
> 131.500000 -15975.427574
> 133.000000 -15980.852975
> 134.500000 -15985.584201
> 136.000000 -15988.488715
> 137.500000 -15993.295989
> 139.000000 -15997.867767
> 140.500000 -16000.630051
> 142.000000 -16005.100451
> 143.500000 -16009.649201
> 145.000000 -16014.842764
> 146.500000 -16019.498233
> 148.000000 -16022.975477
> 149.500000 -16027.677441
> 151.000000 -16032.965475
> 152.500000 -16036.043976
> 154.000000 -16039.844112
> 155.500000 -16044.836132
> 157.000000 -16047.992186
> 158.500000 -16052.196926
> 160.000000 -16056.946593
>
>
> -----------------------
> I corrected these variables to:
> tinit = 100
>
> init_step = 0
>
> Where could be the problem, then? Or should I run for even longer?
>
> regards,
> Jes
>
>
>
> ICL
> <http://adworks.rediff.com/cgi-bin/AdWorks/click.cgi/www.rediff.com/signature-home.htm/1050715198@Middle5/2076213_2068813/2076295/1?PARTNER=3&OAS_QUERY=null>
>
>
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>
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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