[gmx-users] DNA with charmm27 works fine but why
gromacs query
gromacsquery at gmail.com
Tue Feb 4 17:50:33 CET 2014
Hi All
I have built DNA with NAB in AMBER and it provide names as D*, D*3, D*5
(where * = A,T,G,C) and want to use charmm27 in gromacs. The
charmm27.ff/dna.rtp does not have D*5 or D*3 and has only D* residues, so I
renamed D*5 or D*3 to just corresponding D* residues. The output pdb with
pdb2gmx as looked in vmd is fine but why?
As far as I know in gromacs the sequence of loading structure should match
rtp file. So I have following two queries:
1) Here is comparison for DA residue (non-terminal):
#My #charmm27/dna.rtp
P P
OP1 O1P <still ok as gromacs will rename atom; No problem
OP2 O2P <still ok as gromacs will rename atom
O5' O5'
C5' C5'
H5' H5'1 <still ok as gromacs will rename atom
H5'' H5'2 <still ok as gromacs will rename atom
C4' C4'
H4' H4'
O4' O4'
C1' C1'
H1' H1'
N9 N9
C8 C5 < difference starts
H8 N7
N7 C8
C5 H8
C6 N1
N6 C2
H61 H2
H62 N3
N1 C4
C2 C6
H2 N6
N3 H61
C4 H62
C3' C2'
H3' H2'1
C2' H2'2
H2' C3'
H2'' H3'
O3' O3'
2) Also I noticed as there are no D*3 or D*5 exist in dna.rtp, somehow
gromacs add/deletes atoms from dna.c.tdb or dna.n.tdb files and finally I
get correct atoms. But same here also atom sequence is not same!
best regards
Jiom
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