alanwilter
commented
2 years ago Thanks for spotting this. For now do this, inside the conda env containing acpype:
sys=$(perl -e '`uname` eq "Darwin\n" ? print "os" : print "linux"')
ln -s $(find $(dirname $(which antechamber))/../lib -name "*charmmgen*" | grep $sys | xargs realpath) $(dirname $(which antechamber))Suffice to say, charmmgen binary is there, just not in the right folder for conda. I'll fix this for a coming release.
Hi developer, I'm trying to use acpype to generate charmm input files .rtp and .prm. I can only output CNS and GMX using your sample files, but not charmm. In the acpype.log file it says "charmmgen not found ". I installed acpype through conda. I am looking forward to receiving your response!