From: Kapil jain (noxtreme007_at_gmail.com)
Date: Fri Aug 08 2014 - 02:14:56 CDT
Hi,
I'm performing aMD (dual boost and dihedral) on membrane protein after 100
ns cMD. My input parameters are
accelMD on
accelMDdihe on
accelMDE 8803
accelMDalpha 406
accelMDdual on
accelMDTE -58303
accelMDTalpha 9359
accelMDFirstStep 0
accelMDLastStep 0
accelMDOutFreq 5000
but in output file, I'm getting half of the total energy (~ -25000) because
of which protein experiences high energy barrier and distorts after few ns.
Is there something wrong with input parameters or anything else which i
should look on to get proper energy term in output file. I shall be
thankful to you.
Many Thanks in Advance!!
Regards
Kapil Jain
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