Example of Type-based Parameters

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Example of Type-based Parameters

The following example is a partial list of the parameter file “param19.pro" for proteins:

 bond C    C      450.0  1.38 
 bond C    CH1E   405.0  1.52 
 bond C    CH2E   405.0  1.52 

 angle C    C    C       70.0 106.5 
 angle C    C    CH2E    65.0 126.5 

 dihedral CR1E C    C    C    100.0  2 180.0 
 dihedral CR1E C    C    NH1  100.0  2 180.0 
 dihedral X    C    CH1E X    0.0    3   0.0 
 dihedral X    C    CH2E X    0.0    3   0.0

 improper C    OC   OC   CH2E 100.0  0   0.0
 improper C    X    X    C     25.0  0   0.0 

 nbonds
   NBXMOD=5  ATOM CDIEL SHIFT vswitch 
   CUTNB=8.0  CTOFNB=7.5  CTONNB=6.5  EPS=1.0  E14FAC=0.4  WMIN=1.5
 end

 NONBonded  H   0.0498 1.4254   0.0498 1.4254
 NONBonded  C   0.1200 3.7418   0.1000 3.3854

Xplor-NIH 2024-09-13