[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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