Hi Peter, 1) Yes basically I want to do integration using openmm because mycode can do force and energy calculation. Mycode can also handle rigid body dynamics using quanternions. Is it possible in openmm? 2) Second thing I would like to cross check mycode forces, so it will be great to if openmm ca...

Hi, I have written fortran 90 program for calculation of potential energies and forces. I have test it in my MD code written locally. Now I want to perform MD using openmm using my program for potential energies and forces. Potential energy function I am using is develop for water simulation only an...

Hi All, I am trying to run HelloArgonFortran but after successful compilation I am getting following error. Can anyone guide how to resolve it I am doing it in following way make ./HelloArgonInFortran ./HelloArgonInFortran: error while loading shared libraries: libOpenMM.so: cannot open shared objec...

Above mentioned is a test custom nonbonded force with two parameters. I am trying use it for tip4p water. Kindly guide me whether it is correct or not? And also I am not sure where to include charges of atoms? As you can see I have added three addparticle class for different atom interactions but no...

<ForceField> <AtomTypes> <Type name="tip4pew-O" class="OW" element="O" mass="15.99943"/> <Type name="tip4pew-H" class="HW" element="H" mass="1.007947"/> <Type name="tip4pew-M" class="MW" mass="0"/> </AtomTypes> <Residues> <Residue name="HOH"> <Atom name="O" type="tip4pew-O"/> <Atom name="H1" type="...

Hi,

Can anyone guide me how to write my potential in tabulated form? I tried to read the openmm guide but it is not clear how to do this job.

Hi,

I just to know if I want to run my simulations on single node with multiple cores, do i have compile or install openmm in different way? If not is there a way run simulations on multiple nodes?

I am attaching my potential energy form.

Hi Peter, Is it compulsory to define weight factor in force field field? I have water with 5 virtual sites with known position and angles of all sites(total 8 sites)? As I mentioned in my previous post I have the functional form of the 3body potential energy which depends on the 5 parameters , and t...

Hi, I have confusion in defining weight in force field file, what exactly weight is? I did read the http://docs.openmm.org/7.0.0/api-python/generated/simtk.openmm.openmm.OutOfPlaneSite.html but fail to understand fully. How do we calculate these weight factors for some simple molecule like water tip...