[gmx-users] mdrun_hole

[Pedro Alexandre Lapido Loureiro]

Hello,

when I try to run mdrun_hole, the program halts due to LINCS violation in the
water molecules of my DPPC/water/protein system.
I have followed the suggestion of using the script make_hole before the
insertion of the protein.
Here is my hp.mdp file:

holetype                 = MSMS
hfm                      = 10
supf                     = 20
molsurf_log              = gsurf.log 
hr			 = 0 
hx			 = 0
hy			 = 0 
hz			 = 5.0
hp1 			 = 1
hp2 			 = 11600
s1                       = 0
s2                       = 0
hz1                      = 0
hz2                      = 0
sfm                      = 0
sofs			 = 0.15 
molsurf_file             = superhelix 
debugsurf 		 = no
resforces  		 = yes

Is this a common problem? 
Obviously, I can begin my insertion process with the water already in place,
can't I?

Cheers,

Pedro.
--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil