标题: forcite的NPT错误，请问 [打印本页] 作者Author: kut_jks 时间: 2018-7-9 12:29 标题: forcite的NPT错误，请问 我现在进行矿物和药剂之间作用机理。可是继续发生错误。请帮我！
Forcite
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Task : Dynamics
Version : 8.0
Build date : Dec 5 2014
Host : ZX-201805222241
Threads : Parallel 2
Operating system : Windows
Task started : Sun Jul 08 21:28:27 2018
---- Dynamics parameters ----
Ensemble : NPT
Temperature : 298.00 K
Control method : NHL
Q ratio : 0.1000000
Decay constant : 1.0000000 ps
Pressure : 1.01325e-005 GPa
Control method : Andersen
Cell time constant : 0.1000000 ps
Timestep : 0.10 fs
Number of steps : 100000
Duration : 10 ps
Initial velocities : Random
Random number seed : 1531056507
---- Energy parameters ----
Forcefield : Universal
Charges : Use current
Electrostatic terms:
Summation method : Group based
Cutoff distance : 20 A
Spline width : 1 A
Buffer width : 0.5 A
van der Waals terms:
Summation method : Group based
Cutoff distance : 20 A
Spline width : 1 A
Long range correction : YES
Buffer width : 0.5 A
---- Thermostat ----
Nose mass parameter, Q mass: 384.625 kcal/mol*ps^2
Dynamics calculation - Aborting dynamics.
An unphysical integration step (>100 Angstroms) has been detected.
Try relaxing the structure with geometry optimization, reducing the time step,
reducing the temperature or a combination of these.
Task terminated : Sun Jul 08 21:28:29 2018
Total CPU time used by Forcite: 2 seconds (1.98s)