Is NAST obsolete?

[Ivan Castro]

There is a error in NAST that had not been solve since the 2011 (https://simtk.org/forum/message.php?msg_id=6224) and is the same error that I have when I try to run the code with the examples provided in the NASTA folder. Look like the "chem" module doesn't exist.

[Akshay Tambe]

Hi Ivan,

I had the same issue when trying to install Nast. This is the workaround I used to make this work.

The error occurred when trying to run the test. The command:
python runTest.py
threw the error:
ImportError: No module named chem.openmm

So I went to the directory where nast is installed [this command varies based on your install]
cd /usr/lib64/python2.6/site-packages/simtk/nast/
And examined the file molecule.py
more molecule.py

It appeared that the line
import simtk.chem.openmm as mm
was incorrect. I edited it to be
import simtk.openmm as mm

Now running the Nast test install works fine. Of course all this assumes you have OpenMM installed correctly.

Good luck

[Matthias Leeder]

Dear SimTK forum users,
recently I became aware of NAST/C2A and I think this might be the software im looking for. According to the manual I just need PyOpenMM 2.0.0 as well as NAST 1.0 and C2A 1.0.

However I run into some problems. When installing PyOpenMM 3.0.0 and testing the Programm i get the following error returned:
Traceback (most recent call last):
File "runArgon.py", line 11, in <module>
import simtk.openmm.openmm as mm
ImportError: No module named openmm.openmm

I tried it in Windows 7 64bit as well as Ubuntu 14.04 64bit with system/environment variables set.

Correct me if I'm wrong but i think PyOpenMM is looking for OpenMM?! So I downloaded OpenMM 6.3 and build it on Ubuntu as well as installing it on my Windows Computer. The test for OpenMM 6.3 passed withpout any problems on both systems.

But after installing and testing OpenMM 6.3 it seems like PyOpenMM 3.0.0 does not find or recognize OpenMM 6.3 because running the argontest still gives the same error. I then tried the workaround posted above...
...and to make a long story short - or not too long - i tried to trace the errors but when "correcting" one error another appeared. Linking up NAST with OpenMM 6.3 (which I build with Python 3.4 64bit) gave errors like that whatever the Python 2.7 Version of NAST called is not a valid 32bit application. I was also unable to build NAST with Python 34 though there seems to be more behind it then correcting the print function
I was afraid that I won't be able to use python 2.7 and 3.4 64bit with each other

This brings me to the following questions:

- Can anyone tell me if it is even possible to get PyOpenMM 3.0.0 to work with OpenMM 6.3 and or to link up NAST and C2A with OpenMM6.3 to get NAST & C2A running?

- Alternatively can anybody tell me were to find the old versions of OpenMM and or PyOpenMM (lets say 2.0.0) from which is known that they work with NAST and C2A or send me these?

- Is there a better option I didn't even think of?

Thanks and best regards
Matthias

edit:\ I apologize: found the older versions of openmm and got NAST running on Windows.