Dear all,
I have basic doubt about umbrella sampling input file with MULTI_RMSD as
variable type.
In input file what actually the *anchor position* will represent for this
variable type .
I just tried a test run for umbrella sampling for my system with *
anchor_strength=4
and anchor_postion=2*(considering this to be the RMSD with respect to
*reference
coordinate in r list*)
i got following output
# = NCSU%PMD
==================================================================
# << anchor(1) : position = 2.000000, strength = 4.000000 >>
#
-----------------------------------------------------------------------------
# MD time (ps), CV(1:1)
#
=============================================================================
72930.0000 12.06435767
72930.0200 12.06543885
72930.0400 12.06576154
72930.0600 12.06246635
72930.0800 12.05852483
72930.1000 12.05584864
72930.1200 12.05587321
72930.1400 12.05643840
72930.1600 12.05711092
72930.1800 12.05716360
72930.2000 12.05681497
72930.2200 12.05736231
72930.2400 12.05748523
Here what does *second column represents* . And how one should go about from
this point to calculate free energy .
Thanks
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Received on Mon Jul 18 2011 - 02:00:03 PDT
