[gmx-users] CHARMM36 force field available for GROMACS

[Tsjerk Wassenaar]

cat $pdbfile | sed 's/TIP3/SOL /' | sed 's/ OH2 SOL/ OW  SOL/' | sed 's/
> H1  SOL/ HW1 SOL/' | sed 's/ H2  SOL/ HW2 SOL/' | sed 's/ SOD SOD/ NA  NA
> /g
> ' | sed 's/ CLA CLA/ CL  CL /g'
>

Something like this in one command?:

sed 's/TIP3/SOL /;/SOL/{s/OH2/OW /;s/H1 /HW1/;s/H2 /HW2/;};s/SOD/NA
/g;s/CLA/CL /g;' $pdbfile

Cheers,

Tsjerk

-- 
Tsjerk A. Wassenaar, Ph.D.