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
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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.
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