mdee.in

分子动力学模拟程序

 &INPUT
 FNAME='ch4_h2o',
 LRST= .f.,      
 LDMP= .TRUE.,   
 LCHECK= .f.,    
 IPRINT=  5,     
 NTYPES=  2,     
 NSPEC=  255,1,0,0,
 IEE=1,0,   
 NAMOL= 'H2O','CH4',' ',' ',' ',
 PATHDB='moldb', 
 NSTEPS=270000, 
 DT=2.d-15,    
 NFREQ=10,     
 NAVER=10000,   
 IAVER=5,      
 ICHNB=10,      
 NDUMP=5000,   
 IHIST=3,      
 LNVT= .t.,    
 QT=  30.,    
 LSCTD=.f.,
 LNPT=.f.,     
 QPR=700.,     
 LSEP=.false.,
 TRTEMP=298.D0, 
 TPRES=1.,     
 RHO=  1.0D0,   
 BOXL=  0.D0,  
 BOYL=  0.D0,
 BOZL=  0.D0,
 RCUT=  0.D0,  
 SHORT=5.,     
 ALPHA=2.8,
 FEXP=8.,
 LCHP=.f.,     
 LSHEJK= .f.,  
 TOLER=1.d-4,  
 C14EL=  0.0D0,0.0D0,0.0D0,0.,0.,
 C14LJ=  0.0D0,0.0D0,0.0D0,0.,0.,
 IPOT=  2,0,0,0,0, 
 ICHECK=1,   
 L0AVS= .f., 
 LECH=.f.,   
 NE=12,       
 ME0=9,      
 NCEE=5,     
 PLOW=0.001, 
 LSCFT=.t.,
 FTSCL=0.001
 LXMOL=.t.,
 $end        
1.          2.8
0.8         3.6
0.6         4.0
0.4         4.6
0.2         5.2
0.1         5.8
0.03        5.5
0.01        4.4
0.003       3.3
0.001       2.6
0.0001      1.2
0.           0.