From: Lacramioara Negureanu (lnegur1_at_lsu.edu)
Date: Thu Aug 03 2006 - 19:46:59 CDT
Dear NAMD users,
I just started using NAMD and setting up the topology file
for the following unnatural residue I encounted a not very coomon CT
carbon type, and I would appreciate if somebody more experienced would
comment on this setting.
RESI NVA 0.00
GROUP ! |
ATOM N NH1 -0.47 ! HN-N
ATOM HN H 0.31 ! HD1 HG1 HB1 | H1 H3 H5
GROUP ! | |
| | | | |
ATOM CA CT 0.16 ! HD2-CD--CG--CB--CA--C1--C2--C3-H6
ATOM C1 CT2x -0.18 ! | | | |
| | |
ATOM H1 HA2 0.09 ! HD3 HG2 HB2 | H2 H4 H7
ATOM H2 HA2 0.09 ! O=C
ATOM C2 CT2x -0.18 ! |
ATOM H3 HA2 0.09
ATOM H4 HA2 0.09
ATOM C3 CT3x -0.27
ATOM H5 HA3 0.09
ATOM H6 HA3 0.09
ATOM H7 HA3 0.09
ATOM CB CT2x -0.18
ATOM HB1 HA2 0.09
ATOM HB2 HA2 0.09
ATOM CG CT2x -0.18
ATOM HG1 HA2 0.09
ATOM HG2 HA2 0.09
ATOM CD CT3x -0.27
ATOM HD1 HA3 0.09
ATOM HD2 HA3 0.09
ATOM HD3 HA3 0.09
GROUP
ATOM C C 0.51
ATOM O O -0.51
Thank you.
Lilly
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