From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Jul 26 2018 - 10:34:06 CDT
Hello
With every ligand-receptor FEP that I am carrying out with NAMD2.12, I
noticed a sudden drop in the /\A values when when approaching lambda = 1.0,
which seems to me prone to introducing large errors. I understand what
happens in the system under such conditions, however i wonder whether the
trend is out of the norm because I am missing some control.
For example, for a ligand-receptor FEP divided into five sectors (in order
to keep the calculations for each sector within 24hr), the ParseFEP.log for
the 0.8-1.0 sector (lambda 0.01, 20 windows) reports lambda//\A
.....................
....................
0.9000/1.2495
0.9100/1.2395
0.9200/1.1549
0.9300/1.0130
0.9400/0.6102
0.9500/-0.0087
0.9600/-1.8900
0.9700/-3.8335
0.9800/-6.8530
0.9900/-10.5326
1.0000/-15.9730
Thanks for advice
francesco pietra
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