Hello CHARMMERs
I have downloaded the newest (reduced) version of CHARMM and the newest MMTSB...I had no problems installing and setting paths..However, when I attempt to run complete.pl, shown below, I get the error: “No topology information available at /usr/local/mmtsb/perl/CHARMM.pm line 829”
As instructed by installation doc:
#!/bin/bash
export MMTSBDIR=/usr/local/mmtsb
export PATH=$PATH:$MMTSBDIR/perl:$MMTSBDIR/bin
export CHARMMEXEC=/usr/local/charmm/exec/gnu/charmm
export CHARMMDATA=/usr/local/charmm/toppar
Or I also tried:
export CHARMMDATA=/usr/local/charmm
Then I attempt to run at command line
>complete.pl -param22 Ring2_Zdock.pdb > TEST.pdb
I can shown that the env is set up correctly be using “echo” and “env”.
However if I relocate the param22 topology and parameter files to my home directory and run at the command line:
complete.pl -par xtop=top_all22_prot.rtf,xpar=par_all22_prot.prm Ring2_Zdock.pdb > TEST.pdb
Everything runs fine..For some reason CHARMMDATA variable is not working…
On my Red Hat Linux, I had no problem, but I am now running Ubuntu 16.04 and this problem has shown up…
Any help would be appreciated….
Steve
