Hi everyone
I was performing TI calculations and the minimization went well, with the following output:
FINAL RESULTS
| TI region 1
NSTEP ENERGY RMS GMAX NAME NUMBER
****** -1.3744E+05 7.8915E-03 5.6513E-01 H2 24706
BOND = 11603.4879 ANGLE = 22.1290 DIHED = 21.1698
VDWAALS = 33301.1213 EEL = -182346.6482 HBOND = 0.0000
1-4 VDW = 6.6181 1-4 EEL = -46.4153 RESTRAINT = 0.0000
DV/DL = -22.0427
Softcore part of the system: 2 atoms, TEMP(K) = 0.00
SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 1.7742
SC_BOND= 0.0025 SC_ANGLE= 0.0554 SC_DIHED = 0.0021
SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = -0.0011
SC_EEL = 1.7154
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= 0.4021 SC_VDW_DER= 0.1780 SC_DERIV = 0.5801
------------------------------------------------------------------------------
| TI region 2
NSTEP ENERGY RMS GMAX NAME NUMBER
****** -1.3744E+05 7.8915E-03 5.6513E-01 H2 24706
BOND = 11603.4879 ANGLE = 22.1290 DIHED = 21.1698
VDWAALS = 33301.1213 EEL = -182346.6482 HBOND = 0.0000
1-4 VDW = 6.6181 1-4 EEL = -46.4153 RESTRAINT = 0.0000
DV/DL = -22.0427
Softcore part of the system: 2 atoms, TEMP(K) = 0.00
SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 0.9330
SC_BOND= 0.0003 SC_ANGLE= 0.2909 SC_DIHED = 0.0021
SC_14NB= 0.0000 SC_14EEL= 0.0000 SC_VDW = -0.0075
SC_EEL = 0.6472
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= 0.4021 SC_VDW_DER= 0.1780 SC_DERIV = 0.5801
But when I perform the equilibration step (I do it with pmemd and cpus) I have always got the error of vlimit exceed for step, even from step 0.
How can I solve it?
Thanks in advance
Vero
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Received on Fri Mar 08 2024 - 08:30:02 PST
