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Re: [ESPResSo] VMD

From: Axel Arnold
Subject: Re: [ESPResSo] VMD
Date: Sun, 6 Jun 2010 20:11:19 +0200
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On Saturday 05 June 2010, Mikheil Azatov wrote:
> if { $vmd_output=="yes" } {
>     writepsf "$name$ident.psf"
>     writepdb "$name$ident.pdb"
>     for {set port 10000} { $port < 65000 } { incr port } {
>     catch {imd connect $port} res
>     if {$res == ""} break
>     }
>     set HOSTNAME [exec hostname]
>     set vmdout_file [open "vmdoutput.script" "w"]
>     puts $vmdout_file "mol load psf $name$ident.psf pdb $name$ident.pdb"
>     puts $vmdout_file "rotate stop"
>     puts $vmdout_file "imd connect $port"
>     puts $vmdout_file "mol modstyle 0 0 CPK 1.000000 0.300000 8.000000
> 6.000000"
>     puts $vmdout_file "mol modcolor 0 0 SegName"
>     close $vmdout_file
>     puts "vmd -e vmdoutput.script &"
>     imd listen $vmd_wait
>     exec /usr/local/vmd/bin/vmd -e vmdoutput.script &
> }

Hmm, the listen should only come after the exec, since it does what it says - 
it listens whether an IMD program (that is, VMD) connects. As long as VMD is 
not started, it will simply wait $vmd_wait secs.

Technically, that would still work, if the next imd operation in Espresso 
(e.g. imd positions) happens fast enough after the exec, but in general, it is 
cleaner to do the listen right after the exec.

If the error persists, there is actually also a different thing that can cause 
problems - if your firewall blocks also connections from localhost. That you 
can try by starting Espresso with the commands "imd connect 10000; imd listen 
10000", and then running "telnet localhost 10000" from a second console. That 
should cause telnet to print some unreadable characters, and Espresso to 
complain about a wrong VMD version. If not, then you cannot connect to port 
10000, which is probably due to a firewall.



Axel Arnold
Martha-Schmidtmann-Str. 7       Phone:  +49-160-9166-7532
D-70374 Stuttgart               E-Mail: address@hidden

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