[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.
______________________________________

===================================================================
Ãâ·ÑÊÔÓÃÐÂÀË15MÊÕ·ÑÓÊÏä ¸Ï½ôÐж¯£¡ (http://vip.sina.com/sol_mail/promotion/pro_men.html)
ÐÂÀ˶þÊÖÊг¡£ºÒ»ÔªÍ¶È룬ʮ·Ö¾ªÏ²£¬°Ù·ÖÂúÒâ (http://classad.sina.com.cn/2shou/)
ÊýÍòÕÅÊÖ»úͼƬÊýÍòÊ׶ÌÐÅÁåÉùÈÎÄãÌôÑ¡£¬Ã¿Ì춼ÓиüР(http://sms.sina.com.cn/cgi-bin/sms/smspic.cgi)



More information about the gromacs.org_gmx-users mailing list