Me too. I ran wham-2d, the 4th column is the unnormalized probabilities:
118.500000 127.500000 7.185208 2.608360
118.500000 130.500000 6.997535 3.575855
118.500000 133.500000 7.204882 2.523505
118.500000 136.500000 6.304755 11.459057
118.500000 139.500000 inf 0.000000
118.500000 142.500000 inf 0.000000
118.500000 145.500000 inf 0.000000
118.500000 148.500000 6.228352 13.029487
118.500000 151.500000 6.640700 6.514633
118.500000 154.500000 5.443592 48.735702
118.500000 157.500000 inf 0.000000
118.500000 160.500000 4.994485 103.686285
So that the PMF surface is not continuous, which doesn't sound reasonable to me.
Jin Chi
PhD student
Department of Chemistry
Michigan State University
East Lansing, MI 48824
Tel: (517)-355-9715 x261
jinchi.chemistry.msu.edu
________________________________________
From: Thakur, Abhishek <axt651.miami.edu>
Sent: Friday, August 19, 2016 5:55 PM
To: amber.ambermd.org
Subject: [AMBER] WHAM analysis
Hi
I am trying to do WHAM analysis after QM/MM.
But the result file that I am getting is [😎]
#Coor Free
3.471739 0.221101
3.615217 inf
3.758696 inf
3.902174 inf
4.045652 inf
4.189130 1.645569
4.332609 0.000000
4.476087 inf
4.619565 inf
4.763043 inf
4.906522 inf
5.050000 2.616324
5.193478 0.022866
5.336957 2.745523
5.480435 inf
5.623913 inf
5.767391 inf
Now I don't know why this inf is coming in my result file.
Thanking you,
Abhishek
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Received on Sat Aug 20 2016 - 01:00:06 PDT
