Installing Armada OpenMM TINKER Plugin

To install OpenMM-TINKER plugin on armada:

  1. Download a fresh stable release of TINKER from Prof. Ponder’s website.
  2. Download TINKER-OpenMM Plugin from the openmm website.
  3. Copy plugin files in tinker source directory.
  4. Modify makefile to point to your tinker source path. Use the following compilation flags:

CC = gcc

CXX = g++

F77 = gfortran

LIBS = -lstdc++ -L/share/apps/fftw3/lib/ -lfftw3_threads -lfftw3


F77FLAGS = -c

OPTFLAGS = -O3 -ffast-math -fopenmp

LIBFLAGS = -crusv

RANLIB = ranlib -c

LINKFLAGS = $(OPTFLAGS) -static-libgcc


  1. Compile using make
  2. Export the following variables:

export LD_LIBRARY_PATH=/usr/local/openmm/lib:/usr/local/cuda-7.0/lib64:$LD_LIBRARY_PATH

export PATH=/usr/local/openmm/lib:$PATH

  1. While submitting a job, make sure that the header of the submit script has a -V flag set.
  2. Alternatively to 7. add the export lines in your submit script.

9. Simulate to your heart’s content!