[gmx-users] 1-4 interaction at distance larger than 1

[houyi]

Dear all,
I guess others have the same problem for me as well, and it may repeat to ask it again due to i am new for gromacs- 3.3.3. my protein is 1z92.pdb. when i perform the energy minimization , i got this error. but when i used for another small protein, which is 1ycr.pdb, it worked well for all. i choose the OPLS-AA/L all-atom force field 
my em.mdp is 
title               =  protein
cpp                 =  /usr/bin/cpp
define              =  -DFLEX_SPC
constraints         =  none
integrator          =  steep
dt                  =  0.002    ; ps !
nsteps              =  100
nstlist             =  10
ns_type             =  grid
rlist               =  1.0
rcoulomb            =  1.0
rvdw                = 1.0
;
;       Energy minimizing stuff
;
emtol               =  1000.0
emstep              =  0.01

i found the website and some one said change the table extension to 2 or 3 or maybe more, it works for this step, but after performing the postion constrains, it got the wrong results. so i guess i will not change the table extension, and i do not why it only work for small protein not for larger one, and i repeated sevel times, such as changing timesteps and rlist and rcoulomb and rvdw to 0.9. still not working. could anyone help me to explain this.
thank you very much
Reards,
Yi 

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