AMBER Archive (2007)

Subject: AMBER: Specific heat graph is a straight line

From: priya priya (priyaanand_27_at_yahoo.co.in)
Date: Mon Aug 06 2007 - 08:33:52 CDT

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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