[gmx-users] NVT and NVE

[JMandumpal]

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).


  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
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