Hello,
I've been trying to convert a .gesp file to .hin file using Antechamber but the .hin file is not in the correct format for hyperchem. Here is the output file from Antechamber
mol 1 SER-H.hin
atom 1 - C ** - 0.77704 -1.54700 0.16500 -0.39800 4 2 s 3 s 4 s 13 d
atom 2 - H ** - -0.18704 -1.17100 0.26700 -1.45200 1 1 s
atom 3 - H ** - -0.20423 -2.08300 1.14300 -0.17200 1 1 s
atom 4 - C ** - 0.24531 -0.19600 0.38700 0.52200 4 1 s 5 s 8 s 9 s
atom 5 - N ** - -1.07890 0.22600 1.80100 0.34000 3 4 s 6 s 7 s
atom 6 - H ** - 0.33001 -0.55900 2.38900 0.06000 1 5 s
atom 7 - H ** - 0.38745 0.72900 2.20900 1.12400 1 5 s
atom 8 - H ** - -0.04128 -0.50400 0.13800 1.54200 1 4 s
atom 9 - C ** - 0.79712 0.94200 -0.50200 0.10400 3 4 s 10 d 11 s
atom 10 - O ** - -0.66690 1.16200 -1.65300 0.49600 1 9 d
atom 11 - O ** - -0.70316 1.77200 0.08600 -0.85100 2 9 s 12 s
atom 12 - H ** - 0.36569 1.46300 1.03400 -0.91000 1 11 s
atom 13 - O ** - -1.02111 -2.26700 -0.94300 -0.13900 1 1 d
This file format is incorrect for HyperChem it says SER-H.hin should be in parenthesis "SER-H.hin" and at the end of the after all the parameters it needs to end with, endmol 1. Like the example below
mol 1 "SER-H.hin"
atom 1 - C ** - 0.77704 -1.54700 0.16500 -0.39800 4 2 s 3 s 4 s 13 d
atom 2 - H ** - -0.18704 -1.17100 0.26700 -1.45200 1 1 s
atom 3 - H ** - -0.20423 -2.08300 1.14300 -0.17200 1 1 s
atom 4 - C ** - 0.24531 -0.19600 0.38700 0.52200 4 1 s 5 s 8 s 9 s
atom 5 - N ** - -1.07890 0.22600 1.80100 0.34000 3 4 s 6 s 7 s
atom 6 - H ** - 0.33001 -0.55900 2.38900 0.06000 1 5 s
atom 7 - H ** - 0.38745 0.72900 2.20900 1.12400 1 5 s
atom 8 - H ** - -0.04128 -0.50400 0.13800 1.54200 1 4 s
atom 9 - C ** - 0.79712 0.94200 -0.50200 0.10400 3 4 s 10 d 11 s
atom 10 - O ** - -0.66690 1.16200 -1.65300 0.49600 1 9 d
atom 11 - O ** - -0.70316 1.77200 0.08600 -0.85100 2 9 s 12 s
atom 12 - H ** - 0.36569 1.46300 1.03400 -0.91000 1 11 s
atom 13 - O ** - -1.02111 -2.26700 -0.94300 -0.13900 1 1 d
endmol 1
Is there a simple way to update the "respgen" program that controls the output format?
I can manually change these things in a texteditor but it seem kind of silly when the program is supposed to do it correctly.
Thanks,
Christopher McNary
Teaching/Research Assistant
P. B. Armentrout Group
315 S.1400 E. Rm 2020
Salt Lake City, Utah 84112
Lab ( 801) 581-7901
Cell ( 724) 344-8966
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Received on Thu Mar 20 2014 - 11:00:03 PDT
