Merge File Question

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri Apr 05 2019 - 19:36:08 CDT

I have been using my trial version of TeraChem for benchmarking my QMMM simulations. I will have a benchmark report soon. I can already say that TeraChem with GPUs is significantly faster than ORCA for QMMM.

My question has to do with merging TeraChem orbital files just like with ORCA. I have this script that concatenates the .TmpOut files for ORCA and then I can open the orbitals for each frame of my QMMM trajectory. I can't get it to work with TeraChem's orbital files which have the .molden extension. Here is the code before I tried modification for TeraChem:

### File to merge the outputs of QM packages.
### Generated by QwikMD version 1.2.

#!/bin/bash

i="$IFS";IFS='/';set -f;p=($4);set +f;IFS="$i"
QMREGION=${p[-2]}
if [ ! -f ${1}.${QMREGION}.out ] && ((${5} != "0")) ; then
echo "" > ${1}.${QMREGION}.out
elif [ ! -f ${1}.${QMREGION}.out ] && ((${5} == "0" && ${3} != "-1")) ; then
cat ${4}.TmpOut > ${3}.${QMREGION}.out
fi
if ((${5} % ${2} == 0 && ${5} != "0")); then
cat ${4}.TmpOut >> ${1}.${QMREGION}.out
fi

In the qmmm_exec/QMMM/0/ directory that is created, TeraChem creates an additional directory:

qmmm_exec/QMMM/0/src/

The .molden file is stored there, it is called qmmm.molden. In the script above, what should I change to merge these files together so VMD can read them in just like it does for ORCA?

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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