Hi, Firstly, regarding my last email, even though I didn't get any complain about the nonsense setting for the wall_atomtype from grompp, the mdrun is crashed after some steps.
Then I tested some atomtypes which have been given in OPLS, and checked the output in md.log: a) When "wall_atomtype = opls_135" in .mdp, *wall_atomtype[0]=2*(wall_atomtype[1]=2) in md.log. b) When "wall_atomtype = SI" in .mdp, * wall_atomtype[0]=9*(wall_atomtype[1]=9) in md.log. c) When "wall_atomtype = opls_1001" in .mdp, *wall_atomtype[0]=9*(wall_atomtype[1]=9) in md.log, where opls_1001 is the atome type for graphene carbon added by myself. Does anyone know about why the md.log give different result from the .mdp file? and what does the *wall_atomtype[0]=2 (or 9)* means? Thanks a lot in advance! best wishes, Baofu Qiao 2010/1/15 Baofu Qiao <qia...@gmail.com> > Hi all, > > I want to know whether it is a bug or not: When I use some nonsense > wall_atomtype for the implicit wall, the grompp doesn't complain about it. > Or it is a mistake I make myself. > I am using gmx 4.0.7. See the following flags of wall_atomtype. > > nwall = 2 > wall_type = 9-3 > wall_r_linpot = 0.1 > wall_atomtype = *abc 123 ;opls_abc opls_abc* > wall_density = 144 144 > wall_ewald_zfac = 3 > > > best wishes, > Baofu Qiao > -- Sincerely yours, ****************************************************** Dr. Baofu Qiao Institute of Computational Physics, University of Stuttgart TEL:+49-711-685 63607 ******************************************************
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