Hi:
I am trying (unsuccessfully, fatal error, unrecognized, when I check
the mol in xleap) to add carbon momonoxide atom types to leaprc.ff99SB
..........................
addAtomTypes {
{ "H" "H" "sp3" }
.........................
................................
{ "C1" "C" "sp" }
{ "O1" "O" "sp" }
# glycam
..............................
In the pdb file they are indicated
TER 1262
ATOM 1263 C1 BCMO A 155 16.534 26.761 4.984 0.50 16.53 C
ATOM 1264 O1 BCMO A 155 17.541 26.592 4.364 0.50 16.22 O
where "C1" and "O1" were manually replaced to "C" and "O" to avoid
same names in amino acids.
thanks for help
francesco pioetra
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Received on Wed Feb 03 2010 - 11:00:03 PST
