[gmx-users] PRODRG warning

Andrew Horsfield horsfield at fecit.co.uk
Wed Jan 16 16:08:40 CET 2002


Hi David,

> Furthermore the output force constants are in kcal and Angstrom rather 
> than kJ and nm.

I replied too quickly a moment ago. The bond data from PRODRG is:

   1   2   1 0.100       895.0 ;    HA    N
   2   3   1 0.140       800.0 ;     N    C
   2  12   1 0.140       800.0 ;     N    C
   3   4   1 0.123      1200.0 ;     C    O
   3   5   1 0.139      1000.0 ;     C    C
   5   6   1 0.134      1000.0 ;     C    N
   5  10   1 0.139      1000.0 ;     C    C
   6   7   1 0.132      1000.0 ;     N    C
   7   8   1 0.139      1000.0 ;     C    C
   8   9   1 0.132      1000.0 ;     C    N
   9  10   1 0.134      1000.0 ;     N    C
  10  11   1 0.134      1000.0 ;     C    N
  11  12   1 0.134      1000.0 ;     N    C
  12  13   1 0.133       900.0 ;     C    N
  13  14   1 0.100       895.0 ;     N   HC
  13  15   1 0.100       895.0 ;     N   HB

The bond lengths are clearly in nm. I cannot determine the units of the 
spring constants from here by eye.

Cheers,

Andrew




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