Hi, I am trying to implement long range Coulomb contribution to the pressure. I do not want to calculate this in a direct way ( short range electrostatic + PME), rather I use Gromacs to give the Coulomb energy and devide it by the 3*V. For this purpose, I store the Coulomb energy vs number of frames in a file, say ucol.new, in each step of the CG.
My question is : Any time dependent quantity in the csg_reupdate will be distributed among the workers ( threads) and subsequently their results will be merged. I was wondering how can I be sure that the data in my file "ucol.dat" will be used correctly in the calculations? I would appreciate it if anyone can help me with this. Please let me know if you want any further explanation regarding my question. Thanks a lot, Mohammad -- 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
