Dear users, i am using amber 8 for simulation of protein while processing equlibration i face errror in heating step which is as followsas last ten sentances
4. RESULTS--------------------------------------------------------------------------------
--------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff| CHECK switch(x): max rel err = 0.2890E-14 at 2.422500| CHECK d/dx switch(x): max rel err = 0.7799E-11 at 2.634640 ---------------------------------------------------| Local SIZE OF NONBOND LIST = 7832459| TOTAL SIZE OF NONBOND LIST = 7832459
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -43175.8548 EKtot = 0.0000 EPtot = -43175.8548 BOND = 4.3724 ANGLE = 17.7617 DIHED = 102.3729 1-4 NB = 40.9206 1-4 EEL = 0.0000 VDWAALS = 9077.6380 EELEC = -52418.9203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------
vlimit exceeded for step 0 ; vmax = 21.418773248431375 vlimit exceeded for step 1 ; vmax = 199.71320365782418
NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = NaN PRESS = 0.0 Etot = NaN EKtot = NaN EPtot = NaN BOND = 4.4621 ANGLE = 17.7948 DIHED = 102.3580 1-4 NB = 40.9149 1-4 EEL = 0.0000 VDWAALS = 9256.4524 EELEC = NaN EHBOND = 0.0000 RESTRAINT = 146823542.1389 EAMBER (non-restraint) = NaN Ewald error estimate: NaN ------------------------------------------------------------------------------
NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = NaN PRESS = 0.0 Etot = NaN EKtot = NaN EPtot = NaN BOND = 4.4621 ANGLE = 17.7948 DIHED = 102.3580 1-4 NB = 40.9149 1-4 EEL = 0.0000 VDWAALS = 9264.8078 EELEC = NaN EHBOND = 0.0000 RESTRAINT = 605604705.3208 EAMBER (non-restraint) = NaN Ewald error estimate: NaN
can you suggest me a solution to rectify it. with regardsS.BOOPATHIJunior Research ScholarDepartment of PhysicsBharathiar universityCoimbatore-46.
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Received on Mon Oct 08 2012 - 05:30:06 PDT
