View source for NAMD Amber inputs

AMBER gives the following results: 

  NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
      1       6.9509E+03     1.8660E+01     7.7702E+02     HD12      807
 
 BOND    =      216.2588  ANGLE   =      724.0684  DIHED      =     2516.9902
 VDWAALS =    -1292.7545  EEL     =   -19141.1870  EGB        =    -3682.0180
 1-4 VDW =     1317.8423  1-4 EEL =    12210.1621  RESTRAINT  =        0.0000
 ESURF   =    14081.5300


Note the following: VDWAALS + 1-4 VDW = -1292.7545 + 1317.8423   = 25.0878

<nowiki>                    EEL + 1-4 EEL     = -19141.1870 + 12210.1621 = -6931.0249</nowiki>

NAMD gives the following results:

ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP         TOTAL2         TOTAL3        TEMPAVG

ENERGY:       0       216.2589       724.0641      2516.9907         0.0000          -6931.2673        25.0872         0.0000         0.0000         0.0000          -3448.8662         0.0000     -3385.0133     -3385.0133         0.0000



Note that the NAMD VDW = AMBER VDWAALS + 1-4 VDW, and like-wise for ELECT