Re: [ESPResSo-users] (no subject)]

[Kai Szuttor]

Hi,
what are you doing in the warmup section of your simulation?
The usual agenda is:
    - cap the forces in your system with "inter forcecap Fmax"
    - integrate a few hundred steps
    - increase Fmax
    - integrate a few hundred steps
    - ...
A little snippet:

for { set Fmax 10.0 } { $Fmax < 300.0 } { set Fmax [expr $Fmax*1.125] }
{
    inter forcecap $Fmax
    imd position
    integrate 200
    puts "Fmax: $Fmax"
}

Cheers,

Kai
On Mon, Aug 31, 2015 at 02:52:23PM +0530, Nairhita Samanta wrote:
> Hi all!
>           I was trying to simulate a polymer with FENE bond conncting the
> monomers. But I am getting this error message
> "Start warmup integration:
> At maximum 30 times 100 steps
> Stop if minimal distance is larger than 0.9
> background_errors { ERROR: bond broken between particles 3 and 2. Distance
> vector:...."
> 
> Can anyone tell me where is the problem.
> 
> I am also putting here a small part of the code
> 
> inter 2 fene 7.0 2.0
> 
> append vtf_bonds "polymer"
> polymer 1 $nummon $b_l mode RW bond 2
> set pid 0
> set start_pid $pid
> for {set i 0} { $i < $nummon } {incr i} {
> set posx [expr $b_l*rand()]
> set posy [expr $b_l*rand()]
> set posz [expr $b_l*rand()]
> 
> part $pid pos $posx $posy $posz type 1
>    incr pid
> }
> set end_pid [expr $pid-1]
>     append vtf_bonds "bond " $start_pid "::" $end_pid "\n"
>     set start_pid $pid
> 
> 
> Thanks in advance,
> Nairhita



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