Hi,
Why does antechamber not obey the pdb format ?
http://www.wwpdb.org/documentation/format23/sect9.html
For example, it puts the atom name into column 17; see below.
Why does antechamber alter atom names ?
When will there be an option to prevent name mangling ?
thanks,
Scott
antechamber -s 2 -fi pdb -fo pdb -i act.pdb -o p2p
#act.pdb
12345678901234567890123456789012345678901234567890123456789012345678901234567890HETATM 2174 C ACT A 69 35.752 18.872 10.859 1.00 0.00 C
HETATM 2175 CH3 ACT A 69 35.725 17.822 9.762 1.00 0.00 C
HETATM 2176 1HH3 ACT A 69 35.916 18.297 8.799 1.00 0.00 H
HETATM 2177 2HH3 ACT A 69 34.746 17.342 9.743 1.00 0.00 H
HETATM 2178 3HH3 ACT A 69 36.493 17.073 9.957 1.00 0.00 H
HETATM 2179 O ACT A 69 35.666 18.447 12.039 1.00 0.00 O
HETATM 2180 OXT ACT A 69 35.855 20.114 10.438 1.00 0.00 O
CONECT 2174 2175 2179 2180
CONECT 2175 2174 2176 2177 2178
CONECT 2176 2175
CONECT 2177 2175
CONECT 2178 2175
CONECT 2179 2174
CONECT 2180 2174
END
#p2p
12345678901234567890123456789012345678901234567890123456789012345678901234567890ATOM 1 C ACT 69 35.752 18.872 10.859
ATOM 2 CH3 ACT 69 35.725 17.822 9.762
ATOM 3 HH31ACT 69 35.916 18.297 8.799
ATOM 4 HH32ACT 69 34.746 17.342 9.743
ATOM 5 HH33ACT 69 36.493 17.073 9.957
ATOM 6 O ACT 69 35.666 18.447 12.039
ATOM 7 OXT ACT 69 35.855 20.114 10.438
Received on Sun Apr 01 2007 - 06:07:28 PDT
