Re: [votca] forces from the original trajectory

Hello, No. I did not solve the problem yet. ~M. Chakraborty -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to votca+unsubscr...@googlegroups.com. To post to this

Re: [votca] forces from the original trajectory

Hi, I am back now. Did you already resolve the problem? Am Sonntag, 30. Juli 2017 20:45:31 UTC+2 schrieb Christoph Scherer: > > Hi, > > Sure. No problem. > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop

Re: [votca] forces from the original trajectory

Hi, Sure. No problem. -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com.

Re: [votca] forces from the original trajectory

Hello Christoph, I am sorry to bother you during your holiday. I really appreciate the fact that you responded to my query even during your vacation. Regards, M. Chakraborty -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this

Re: [votca] forces from the original trajectory

Sorry, I am at holiday at the moment and only have my smartphone. Therefore all the typos. In about two weeks, I can help you better. Best Christoph -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving

Re: [votca] forces from the original trajectory

Thanks Christoph Junghans for connecting me to Christoph Scherer. Hello Christoph Scherer, I am have 3 particle coarse grain mapping of methanol in the form AOH where A represents the methyl group. CG simulation with force-matched potentials is exploding and gives energies to be nan. I am

Re: [votca] forces from the original trajectory

Hi, you can run csg_fmatch with the --no-map option. Then it will act on the original Gromacs trajectory with the Gromacs Atom names. The question is what exactly do you mean by pairwise force? csg_fmatch will give you the average force between the specific atom pairs averaged over all!

Re: [votca] forces from the original trajectory

2017-07-27 16:49 GMT-06:00 M. Chakraborty : > Hello, > I am trying to retrieve pairwise forces from original gromacs trajectory. I > have tried using csg_fmatch with the -no-map tag. I get nan-s for my forces. > Do I have to change the bond/non-bond section in the options