<P>
Dear list,<BR>
<BR>
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).<BR>
<BR>
<BR>
100.000000 -15887.623027<BR>
101.500000 -15887.961065<BR>
103.000000 -15894.289055<BR>
104.500000 -15898.915859<BR>
106.000000 -15903.562196<BR>
107.500000 -15906.540627<BR>
109.000000 -15912.662455<BR>
110.500000 -15915.571468<BR>
112.000000 -15917.889520<BR>
113.500000 -15923.955612<BR>
115.000000 -15929.135491<BR>
116.500000 -15932.507824<BR>
118.000000 -15937.882055<BR>
119.500000 -15941.562218<BR>
121.000000 -15945.644608<BR>
122.500000 -15949.063632<BR>
124.000000 -15953.389791<BR>
125.500000 -15957.524802<BR>
127.000000 -15962.299775<BR>
128.500000 -15967.579640<BR>
130.000000 -15972.576889<BR>
131.500000 -15975.427574<BR>
133.000000 -15980.852975<BR>
134.500000 -15985.584201<BR>
136.000000 -15988.488715<BR>
137.500000 -15993.295989<BR>
139.000000 -15997.867767<BR>
140.500000 -16000.630051<BR>
142.000000 -16005.100451<BR>
143.500000 -16009.649201<BR>
145.000000 -16014.842764<BR>
146.500000 -16019.498233<BR>
148.000000 -16022.975477<BR>
149.500000 -16027.677441<BR>
151.000000 -16032.965475<BR>
152.500000 -16036.043976<BR>
154.000000 -16039.844112<BR>
155.500000 -16044.836132<BR>
157.000000 -16047.992186<BR>
158.500000 -16052.196926<BR>
160.000000 -16056.946593<BR>
<BR>
<BR>
-----------------------<BR>
I corrected these variables to: <BR>
tinit = 100<BR>
<BR>
init_step = 0<BR>
<BR>
Where could be the problem, then? Or should I run for even longer?<BR>
<BR>
regards,<BR>
Jes<BR>
</P>
<br><br>
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