[gmx-users] NVT and NVE

[David van der Spoel]

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