Dear amber users,
I am trying to find proper atom types for my small molecule. However I am getting some errors whenever I put any changes.
Thank you in advance for your suggestions.
from xleap:
Checking 'x'....
Checking parameters for unit 'x'.
Checking for bond parameters.
Could not find bond parameter for: CT - O
Checking for angle parameters.
Could not find angle parameter: CT - CT - O
Could not find angle parameter: OH - CT - O
Could not find angle parameter: H1 - CT - N3
Could not find angle parameter: H1 - CT - N3
There are missing parameters.
Unit is OK.
molecule:
.<TRIPOS>MOLECULE
BAL
13 12 1 0 0
SMALL
No Charge or Current Charge
.<TRIPOS>ATOM
1 C1 0.1700 -1.0030 0.0170 CT 1 BAL -0.49379
2 C4 -0.8840 0.0770 0.0630 CT 1 BAL 0.81232
3 O5 -2.1030 -0.3960 -0.2950 OH 1 BAL -0.68842
4 H9 -2.7230 0.3470 -0.2490 HO 1 BAL 0.48217
5 O6 -0.7090 1.2300 0.3760 O 1 BAL -0.61604
6 H12 0.1920 -1.4040 -1.0010 HC 1 BAL 0.23828
7 H13 -0.1640 -1.8180 0.6680 HC 1 BAL 0.23056
8 C2 1.5590 -0.5110 0.4220 CT 1 BAL -0.18107
9 H10 1.5140 -0.1180 1.4480 H1 1 BAL 0.16815
10 H11 2.2290 -1.3750 0.4350 H1 1 BAL 0.18663
11 N3 2.0770 0.4520 -0.5530 N3 1 BAL -0.85573
12 H7 3.0650 0.6240 -0.4010 H 1 BAL 0.35170
13 H8 1.5930 1.3390 -0.4540 H 1 BAL 0.36524
.<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 5 2
7 3 4 1
8 8 9 1
9 8 10 1
10 8 11 1
11 11 12 1
12 11 13 1
.<TRIPOS>SUBSTRUCTURE
1 BAL 1 TEMP 0 **** **** 0 ROOT
best regards
Urszula Uciechowska
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- application/octet-stream attachment: BAL.mol2
Received on Fri Apr 12 2013 - 06:30:04 PDT
