FATAL ERROR: sed: can't read restraints/dihe.txt: No such file or directory

From: Ajian (ajian.he_at_hit.edu.cn)
Date: Tue Jan 11 2022 - 18:12:54 CST

Dear all,

I followed the CHARMM-GUI video demo of free energy calculator: relative ligand binder for membrane systems (https://urldefense.com/v3/__https://charmm-gui.org/?doc=demo&id=fec&lesson=7__;!!DZ3fjg!tXUzyvR3-uG-ho3Fc7yGYLpEaV9Z_mVs0DGKzTDgao3pa8Q-seUuU0zzDw6kPsPNbA$ ), and got all the files needed to run NAMD. I tar the zip file in my working folder and enter into the ligand or complex folder and follow the instruction,

./1_mkdir.pl
./2_mkconf.pl

Looks normal, however when I run bash file
#!/bin/bash
cnt=1
while [ ${cnt} -le 6 ]
do
    namd2 equ_site_${cnt}.inp | tee equ_site_${cnt}.out
    cnt=$[$cnt+1]
done

there is a fatal error mesg like this,

FATAL ERROR: sed: can't read restraints/dihe.txt: No such file or directory
    while executing
"exec sed -e "s/\$FC/500/g" restraints/dihe.txt > restraints/$outputname.dihe"
　(file "equ_site_1.inp" line 171)
　
　
I run it in my working station, not the cluster, my NAMD version is NAMD_2.14_Linux-x86_64-netlrts

Any help or suggestion?

Thank you.

Ajian

Sent from Mail for Windows

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