[gmx-users] about "LINCS WARNING"

[zhangray]

Dear Sir or Madam:
     I am trying to simulate the interface between alkyls & water, the
decane (C10 , declared in ffgmx.itp) and SOL (OPLS) are used. 
But I've met some problems:
1. mdrun always throw some error message, then stoped
2. how to enlarge "energy minimize " step length? I'd modified the
"emstep ", but the mdrun shinked it rapidly.
 
Could you please give me some advice?
Thank you very much in advance!
 
rayn
 
Step 0, time 0 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max 40.729252 (between atoms 1854 and 1855) rms 1.751049
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
    391    392   46.6    0.1530   0.1549      0.1530
    392    393   45.9    0.1530   0.1517      0.1530
    738    739   35.7    0.1530   0.1851      0.1530
    739    740   90.0    0.1530   0.1464      0.1530
   1245   1246   35.2    0.1530   0.1874      0.1530
.....
 
 
 
My em.mdp : 
constraints         =  none
integrator          =  steep
dt                  =  0.0001  
nsteps              =  5000         
nstlist             =  0
ns_type             =  grid
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
emtol               =  10.0 
emstep              =  0.5
nstcgsteep         =  100
 
 
 
 
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