Dear All,
I am doing replica exchange simulation using implicit solvent with 32 replicas.
Just to see that if exchanges are taking place i had plotted energy histogram, i can see overlapping in the energy plots.
Secondly i ploted the temp vs time graph for each replica it showed that each replica has scaned the enitre temperature range.
But when i plot specific heat graph from the data available in log file or even using reminfo file i always get a straight line instead of a bell shape curve which i expect.
When i plot average energy plot vs temp again it is a linear graph showing with increase in temp there is increase in energy.I am not able to trace my mistake, if anybody can suggest me something it will be great help.
I can then send the input fles.
Regards
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Received on Wed Aug 08 2007 - 06:07:21 PDT
