[AMBER] equilirbration at constant volume

From: Sadaf Rani <sadafrani6.gmail.com>
Date: Fri, 30 Aug 2019 15:48:24 +0100

Dear Amber users

I am doing multistep nvt of my system in which I want to increase the
temperature in different steps. For first step I used following input:-
Heating up the system equilibration stage 1


  nstlim=5000, dt=0.0005, ntx=1, irest=0, ntpr=500, ntwr=500, ntwx=500,

  tempi =0.0, temp0=5.0, ntt=1, tautp=2.0, ig=1

  ntb=1, ntp=0,

  ntc=2, ntf=2,


However the temperature of system doesnot remain in the limit of 0-5 K, but
at start it is zero K and then in next step it is above 200K. My question
is as I selected 0K as initial temperature and 5K as final reference
temperature why it shows such a large value ranging to 200K during the nvt?
In my thinking it should be gradually increasing from 0-5K. I have attached
the output file for reference.
Could you please suggest me the solution?

Thank you in advance.


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Received on Fri Aug 30 2019 - 08:00:03 PDT
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