Re: [ESPResSo] RIGID_BOND

[Mehmet Sayar]

Update:

One has to set the time_step before defining the rigid_bond, apparently.
If will add a check for this into the code.

Right now, for a two-atom system the algorithm seems to work.

Mehmet

Mehmet Sayar wrote:
> Hi All,
>
> I am considering to use the rigid_bond feature, but not much success yet.
> I am using
> ESPResSo: 2.0.6r, Last Change: June 23rd, 2008
>
> I set up a system with only two particles, which are bonded via a rigid_bond.
> {0 pos 2.0 2.0 0.0 type 0 v -0.0 -0.0 -0.0 f 0.0 0.0 0.0} {1 pos 3.0 2.0 0.0 
> type 0 v -0.0 -0.0 -0.0 f 0.0 0.0 0.0}
> {0 RIGID_BOND 1.0 0.001 -0.008}
>
> The output from [inter] command seems a bit confusing, since I gave a tolerance 
> level as:
> inter 0 rigid_bond 1. 0.001 0.0001
> but the printed tolerance levels differ.
>
> If I issue an "integrate 0" command, I get:
> 0: VEL CORRECTIONS IN RATTLE failed to converge after 1000 iterations !!
>
> Any suggestions? Is the rigid_bond feature working? Is there anyone actively 
> using it?
>
> Thanks in advance,
>
> Best wishes,
>
> Mehmet

--
________________________________________________________
Mehmet Sayar - Assist. Prof.  Koc University
Email:address@hidden        Dept. Mechanical Eng.
Phone:+90-212-338-1840        Rumelifeneri Yolu, Sariyer
Fax:  +90-212-338-1548        34450 Istanbul, Turkey