[ESPResSo] DPD/mbtools

[Jacob Kirkensgaard]

Hello

I was testing the random_DPD.tcl script in the mbtools examples  
directory and couldn't get it to work. I have compiled with the DPD  
thermostat included, but running the script I keep getting something  
like this:

Unknown thermostat dpd
Usage of tcl-command thermostat:
'set' for status return or
 'set set off' to deactivate it (=> NVE-ensemble)
 'set set langevin <temp> <gamma>' or
 'set set npt_isotropic <temp> <gamma0> <gammav>'
    while executing
"thermostat set dpd $systemtemp $dpd_gamma $dpd_r_cut"
    invoked from within
"if { $thermo == "DPD" } {
    thermostat off
    thermostat set dpd $systemtemp $dpd_gamma $dpd_r_cut
    mmsg::send $this "DPD thermostat has been se..."
    (file "./scripts/main.tcl" line 205)


Can anyone run this out of the box or are there something wrong with  
the lines in main.tcl script? Are there any special compilation  
requirements for the DPD thermostat not written in the documentation?  
I am not using any of the trans/mass dpd stuff, but maybe some of it  
has to be compiled in anyhow?
I have tried both versions 2.1.0 and the new one.

Perhaps someone has another DPD script they would share, preferable  
one that normally works...

Best
Jacob