[gmx-users] about hp.mdp again!!!
nanyu101
nanyu101 at sina.com
Wed Dec 4 09:56:26 CET 2002
Hi,
I have made a hole in POPC128a bilayer.But I failed inputing protein into it.Am I hp.mdp file right?
holetype = MSMS
hfm = 10
supf = 20
molsurf_log = gsurf.log
hr = 0
hx = 0
hy = 0
hz = 5.0
hp1 = 0
hp2 = 0
s1 = 0
s2 = 0
hz1 = 3.3
hz2 = 7.3
sfm = 10.0
sofs = 0.15
molsurf_file = /home/wuxh/gromacs-3.1.4/share/tutor/exp
debugsurf = yes
resforces = yes
I have done as tutorial told.
make_hole.pl -f popc128a.pdb -o popc.pdb -r 1.22 -lipat P8 -lipid POPC
editconf -f popc.pdb -o popc.gro
genconf -f popc.gro -o popc.gro
editconf -f popc.gro -o popc.gro -c
genbox -cp popc.gro -cs spc216.gro -o popc_b4em.gro -p popc.top
grompp -f em.mdp -c popc_b4em.gro -p popc.top -o popc.tpr
mdrun -s popc.tpr -o popc_em.trr popc_em.gro
grompp -f run.mdp -c popc_em.gro -r popc_em.gro -p popc.top -o insert.tpr
mdrun -v -hole -holep hp.mdp deffnm insert.....
I have already run these.
genconf -f insert.gro -o insert.pdb
I have used PdbViewer and Chem3D to view the insert.pdb.There are no protein in the hole.Am I wrong?Would someone give me some assistant?I am looking forward to your response.Any detailed information is recommended.
Thanks.
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