On 07/07/2013 10:23 AM, Mark Abraham wrote:
Program grompp, VERSION 4.6.3
>Source code file:
>kernel/topdirs.c, line: 106
>
Hello Mark:
thanks a lot for kind reply. Do you mean the above information? I open
this file and here is the line 106:
gmx_fatal(FARGS, "Invalid angle type %d", type);
here is the angetypes section in the ffbonded.itp file which generated
from the python scrips, to be honest I don't see anything bad....
thank you very much.
Albert
[ angletypes ]
; i j k func th0 cth ub0 cub
CT2 CT2 NCH1 5 111.20 669.44 0.0 0.0
HCR NCH1 CT2 5 118.40 292.88 0.0 0.0
CT2 NCH1 CR15 5 123.20 418.4 0.0 0.0
CR15 NCH1 HCR 5 120.00 292.88 0.0 0.0
HA CT2 NCH1 5 109.50 418.4 0.0 0.0
NCH1 CR15 HPL1 5 119.10 292.88 0.0 0.0
NCH1 CR15 CR14 5 122.90 794.96 0.0 0.0
CR15 CR14 HPL 5 119.70 292.88 0.0 0.0
CR14 CR15 HPL1 5 119.70 292.88 0.0 0.0
CR15 CR14 CR13 5 122.90 794.96 0.0 0.0
CR14 CR13 CT3 5 119.70 585.76 0.0 0.0
CR13 CR14 HPL 5 119.70 292.88 0.0 0.0
CR13 CT3 HA 5 109.50 418.4 0.0 0.0
CR14 CR13 CR12 5 122.90 794.96 0.0 0.0
CR13 CR12 HPL 5 119.70 292.88 0.0 0.0
CR12 CR13 CT3 5 119.70 585.76 0.0 0.0
CR13 CR12 CR11 5 122.90 794.96 0.0 0.0
CR12 CR11 HPL 5 119.70 292.88 0.0 0.0
CR11 CR12 HPL 5 119.70 292.88 0.0 0.0
CR12 CR11 CR10 5 122.90 794.96 0.0 0.0
CR11 CR10 HPL 5 119.70 292.88 0.0 0.0
CR10 CR11 HPL 5 119.70 292.88 0.0 0.0
CR11 CR10 CR9 5 122.90 794.96 0.0 0.0
CR10 CR9 CT3 5 119.70 585.76 0.0 0.0
CR9 CT3 HA 5 109.50 418.4 0.0 0.0
CR9 CR10 HPL 5 119.70 292.88 0.0 0.0
CR10 CR9 CR8 5 122.90 794.96 0.0 0.0
CR9 CR8 HPL 5 119.70 292.88 0.0 0.0
CR8 CR9 CT3 5 119.70 585.76 0.0 0.0
CR9 CR8 CR7 5 122.90 794.96 0.0 0.0
CR8 CR7 HPL 5 119.70 292.88 0.0 0.0
CR7 CR8 HPL 5 119.70 292.88 0.0 0.0
CR8 CR7 CR6 5 122.90 794.96 0.0 0.0
CR7 CR6 CT3 5 119.70 585.76 0.0 0.0
CR6 CR7 HPL 5 119.70 292.88 0.0 0.0
CR7 CR6 CR5 5 122.90 794.96 0.0 0.0
CR6 CR5 CT3 5 119.70 585.76 0.0 0.0
CR6 CR5 CT2 5 119.70 585.76 0.0 0.0
CT3 CR5 CT2 5 119.70 585.76 0.0 0.0
CR5 CT2 HA 5 109.50 418.4 0.0 0.0
CR5 CT3 HA 5 109.50 418.4 0.0 0.0
CR6 CT3 CT2 5 111.10 527.184 0.0 0.0
CR6 CT3 CT3 5 111.10 527.184 0.0 0.0
CR5 CT2 CT2 5 111.10 527.184 0.0 0.0
CR5 CR6 CT3 5 119.70 585.76 0.0 0.0
CT3 CT3 CT3 5 109.50 527.184 0.0 0.0
CT2 CT3 CT3 5 109.50 527.184 0.0 0.0
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