[AMBER] SImulation prepared using CHARMM GUI terminates with no error at the NTP step

From: Lenka <Vellryba.seznam.cz>
Date: Thu, 26 Mar 2020 00:16:37 +0100 (CET)

Hello,





I prepared my simulation using CHARMM GUI. The minimization and the first
two NTV steps go well but during the first NTP steps, the simulation
terminates suddenly.





Looking at the mdout file I dont see any error :




These are the few last steps:






 NSTEP =   163000   TIME(PS) =    3163.000  TEMP(K) =   309.14  PRESS =    
0.0
 Etot   =   -173038.5827  EKtot   =     78598.3047  EPtot      =   -
251636.8874
 BOND   =      5876.2198  ANGLE   =     19442.3397  DIHED      =    
22210.1528
 UB     =      5901.0825  IMP     =       662.9250  CMAP       =      -
691.2554
 1-4 NB =      4866.5260  1-4 EEL =     10290.6195  VDWAALS    =     
7910.8866
 EELEC  =   -331884.8171  EHBOND  =         0.0000  RESTRAINT  =     
3778.4331
 EAMBER (non-restraint)  =   -255415.3205
 EKCMT  =         0.0000  VIRIAL  =         0.0000  VOLUME     =  
1216395.6091
                                                    SURFTEN    =        
0.0000
                                                    Density    =        
0.9828
 ---------------------------------------------------------------------------

---
 NMR restraints: Bond =    0.000   Angle =     0.000   Torsion =    60.708
============================================================================
===
 NSTEP =   164000   TIME(PS) =    3164.000  TEMP(K) =   309.38  PRESS =     
0.0
 Etot   =   -173071.7386  EKtot   =     78660.3438  EPtot      =   -
251732.0823
 BOND   =      5930.7026  ANGLE   =     19458.1416  DIHED      =     
22202.1639
 UB     =      5903.8842  IMP     =       710.2011  CMAP       =      -
689.7532
 1-4 NB =      4891.2780  1-4 EEL =     10343.9162  VDWAALS    =      
8172.6994
 EELEC  =   -332415.3708  EHBOND  =         0.0000  RESTRAINT  =      
3760.0546
 EAMBER (non-restraint)  =   -255492.1369
 EKCMT  =         0.0000  VIRIAL  =         0.0000  VOLUME     =   
1215769.1927
                                                    SURFTEN    =         
0.0000
                                                    Density    =         
0.9833
 ---------------------------------------------------------------------------
---
 NMR restraints: Bond =    0.000   Angle =     0.000   Torsion =    62.983
============================================================================
===
 NSTEP =   165000   TIME(PS) =    3165.000  TEMP(K) =   311.06  PRESS =     
0.0
 Etot   =   -172663.5225  EKtot   =     79087.8906  EPtot      =   -
251751.4131
 BOND   =      5849.1666  ANGLE   =     19526.7779  DIHED      =     
22173.2274
 UB     =      5903.8152  IMP     =       700.1068  CMAP       =      -
698.7184
 1-4 NB =      4819.8822  1-4 EEL =     10143.8508  VDWAALS    =      
7730.8252
 EELEC  =   -331664.8678  EHBOND  =         0.0000  RESTRAINT  =      
3764.5209
 EAMBER (non-restraint)  =   -255515.9340
 EKCMT  =         0.0000  VIRIAL  =         0.0000  VOLUME     =   
1214586.4519
                                                    SURFTEN    =         
0.0000
                                                    Density    =         
0.9842
 ---------------------------------------------------------------------------
---
 NMR restraints: Bond =    0.000   Angle =     0.000   Torsion =    64.245
============================================================================
===
 NSTEP =   166000   TIME(PS) =    3166.000  TEMP(K) =   310.75  PRESS =     
0.0
 Etot   =   -172438.8479  EKtot   =     79007.9688  EPtot      =   -
251446.8166
 BOND   =      6015.6529  ANGLE   =     19575.1571  DIHED      =     
22202.0826
 UB     =      5994.8094  IMP     =       672.6210  CMAP       =      -
700.2761
 1-4 NB =      4858.1225  1-4 EEL =     10008.1277  VDWAALS    =      
7624.8372
 EELEC  =   -331526.1027  EHBOND  =         0.0000  RESTRAINT  =      
3828.1517
 EAMBER (non-restraint)  =   -255274.9683
 EKCMT  =         0.0000  VIRIAL  =         0.0000  VOLUME     =   
1214400.5272
                                                    SURFTEN    =         
0.0000
                                                    Density    =         
0.9844
Can anyone help?
Thank you 
L.
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Received on Wed Mar 25 2020 - 16:30:02 PDT