I am trying to install xscore v1.3 (XSCORE MANUAL). They provide instructions to set up some environmental variables in the .cshrc file under C-shell.
setenv XTOOL_HOME the_installation_directory_of_X-Score setenv XTOOL_PARAMETER $XTOOL_HOME/parameter setenv XTOOL_BIN $XTOOL_HOME/bin set path = ($path $XTOOL_BIN) If you are using other types of shell, please add the equivalent contents to your configuration file.
Since I am using Bash, I tried modifying .profile file with equivalent commands as they recommend:
# set PATH so it includes user's private bin directories XTOOL_HOME=/home/marta/Peptide/oficial-MC/sf/xscore_v1.3 XTOOL_PARAMETER=$XTOOL_HOME/parameter XTOOL_BIN=$XTOOL_HOME/bin PATH="$HOME/bin:$HOME/.local/bin:$PATH:$HOME/Programs/VMD/:$PATH:$XTOOL_HOME:$PATH:$XTOOL_PARAMETER:$PATH:$XTOOL_BIN"
However, I get the following error when I run the program:
marta@dagon:~$ xscore -fixpdb HER21.pdb try.pdb X-Score starts to run ... Wed Sep 26 09:26:29 2018 Warning: XSCORE_PARAMETER is not set ... use default setting Error: cannot open the file ../parameter/RESIDUE_DEF_XTOOL Please make sure it exists.
The folder exist as the file does but the program seems to be unable to locate them. I wonder if there is something wrong in the environment variables' settings.