Thanks Tsjerk for your guidance. In fact, I had been removing some H atoms from the water molecules (which are close to DNA by choosing them manually depending on the coordinates which is a tedious process) to convert them to OH. Then, I try to input this file to Lammps applying Reaxff potential. I will get back to you if I run into any problems.
With Regards, Satya. -- View this message in context: http://gromacs.5086.n6.nabble.com/DNA-simulations-tp4998988p4999099.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
