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From: Mehmet Sayar
Subject: Re: [ESPResSo] RIGID_BOND
Date: Thu, 17 Jul 2008 14:13:53 +0300
User-agent: Thunderbird (X11/20080421)


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 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 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

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