Hi,<br><br>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. <br><br>Then I tested some atomtypes which have been given in OPLS, and checked the output in md.log:<br>
a) When "wall_atomtype = opls_135" in .mdp, <b>wall_atomtype[0]=2</b> (wall_atomtype[1]=2) in md.log.<br>b) When "wall_atomtype = SI" in .mdp, <b> wall_atomtype[0]=9</b> (wall_atomtype[1]=9) in md.log.<br>
c) When "wall_atomtype = opls_1001" in .mdp, <b>wall_atomtype[0]=9</b> (wall_atomtype[1]=9) in md.log, where opls_1001 is the atome type for graphene carbon added by myself.<br><br>Does anyone know about why the md.log give different result from the .mdp file? and what does the <b>wall_atomtype[0]=2 (or 9)</b> means? Thanks a lot in advance!<br>
<br>best wishes,<br>Baofu Qiao<br><br><br><div class="gmail_quote">2010/1/15 Baofu Qiao <span dir="ltr"><<a href="mailto:qiaobf@gmail.com">qiaobf@gmail.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div bgcolor="#ffffff" text="#000000">
Hi all,<br>
<br>
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.<br>
I am using gmx 4.0.7. See the following flags of wall_atomtype.<br>
<br>
nwall = 2<br>
wall_type = 9-3 <br>
wall_r_linpot = 0.1<br>
wall_atomtype = <b>abc 123 ;opls_abc opls_abc</b><br>
wall_density = 144 144<br>
wall_ewald_zfac = 3<br>
<br>
<br>
best wishes,<br>
Baofu Qiao<br>
</div>
</blockquote></div><br><br clear="all"><br>-- <br>Sincerely yours,<br>******************************************************<br>Dr. Baofu Qiao<br>Institute of Computational Physics,<br>University of Stuttgart<br>TEL:+49-711-685 63607<br>
******************************************************<br>