以下是输出文件的内容:
Forcite
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Task : Solvation Free Energy
Version : 2017 R2
Build date : Dec 8 2016
Host : localhost.localdomain
Threads : Parallel 8
Operating system : linux
Task started : Thu Sep 16 09:38:31 2021
---- Solvation free energy parameters ----
Coupling parameter start : 0.000
Coupling parameter end : 1.000
Coupling parameter steps : 10
Equilibration steps : 50000
Production steps : 100000
Interaction to scale : All
Free energy method : Thermodynamic integration
Accuracy : 0.010
---- Dynamics parameters ----
Ensemble : NVT
Temperature : 298.00 K
Control method : NHL
Q ratio : 0.0100000
Decay constant : 1.0000000 ps
Timestep : 0.10 fs
Initial velocities : Random
Random number seed : 1631756311
---- Energy parameters ----
Forcefield : COMPASSII (Version 1.2)
Charges : Forcefield assigned
Electrostatic terms:
Summation method : Group based
Cutoff distance : 18.5 A
Spline width : 1 A
Buffer width : 0.5 A
van der Waals terms:
Summation method : Group based
Cutoff distance : 18.5 A
Spline width : 1 A
Long range correction : YES
Buffer width : 0.5 A
---- Solvation free energy results ----
Ideal free energy : -6.981 kcal/mol
Solvation free energy : -6.981 kcal/mol
Dynamics calculation - Deviation in total energy (1.04619e+006 kcal/mol) between successive
steps was greater than the specified maximum (100000 kcal/mol).
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these.