Dear all,<br> I am doing an BOMD run of carboxylic acid in water. After 6ps, i plotted conserved quantity as a function of step no. which shows total energy is increasing. Can anybody help<br>why it is increasing ?<br>
<br>Input file :<br><br>&FORCE_EVAL<br> METHOD Quickstep<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL<br> CHARGE = 0 <br> &MGRID<br> CUTOFF 280<br> NGRIDS 5 <br>
REL_CUTOFF 40<br> &END MGRID<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.0E-10<br> &END QS<br> &SCF<br> SCF_GUESS ATOMIC <br> EPS_SCF 1.0E-6<br> MAX_SCF 150<br>
# MIXING 0.3<br> &OUTER_SCF<br> EPS_SCF 1.0E-6<br> MAX_SCF 50<br> &END<br> &OT<br> MINIMIZER CG<br> PRECONDITIONER FULL_ALL<br> ENERGY_GAP 0.001<br>
STEPSIZE 0.05<br> &END<br> <br> &END SCF<br> &XC<br> &XC_FUNCTIONAL BLYP <br> &END XC_FUNCTIONAL<br> &vdW_POTENTIAL<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>
&PAIR_POTENTIAL<br> TYPE DFTD2<br> REFERENCE_FUNCTIONAL BLYP <br> &END PAIR_POTENTIAL<br> &END vdW_POTENTIAL<br> <br> &END XC<br> &END DFT<br><br> &SUBSYS<br>
&CELL <br> ABC 12.16174 12.16174 12.16174<br> &END CELL<br><br> &COORD<br> @INCLUDE coor.xyz <br> &END COORD<br><br> &KIND O<br> BASIS_SET TZV2P-MOLOPT-GTH-q6 <br> POTENTIAL GTH-BLYP-q6<br>
&END KIND<br> <br> &KIND C<br> BASIS_SET TZV2P-MOLOPT-GTH-q4 <br> POTENTIAL GTH-BLYP-q4<br> &END KIND<br><br> &KIND H<br> BASIS_SET TZV2P-MOLOPT-GTH-q1 <br> POTENTIAL GTH-BLYP-q1<br>
MASS 1.00794<br> &END KIND<br><br> &END SUBSYS<br>&END FORCE_EVAL<br><br>&GLOBAL<br> PROJECT OUT-URACIL-MD<br> RUN_TYPE MD<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><br>&MOTION<br> &MD<br>
ENSEMBLE NVT<br> STEPS 100000<br> TIMESTEP 0.5<br> &THERMOSTAT<br> &NOSE<br> LENGTH 3<br> YOSHIDA 3<br> TIMECON 100.0<br> MTS 2<br> &END NOSE<br> &END THERMOSTAT<br>
TEMPERATURE 298.15<br> &END MD<br>&END MOTION<br><br><br>----<br><br><br>Thanks & Regards,<br>Sandeep kumar Reddy<br>Ph. D. student<br><br><br><br><br><br><br><br><br>