[gmx-users] tabulated potential and long range pressure correction

0 1 or 1 0. But is this equivalent for computing the dispersion correction? Thanks for your help/comments Adrien. -- Adrien Leygue Department of Materials Science and Engineering School of Chemical Engineering National Technical University of Athens 9 Heroon Polytechniou Street Zografou Campus,

[gmx-users] 1-4 table size of 0 nm

I welcome any suggestion/hint for solving the problem. Adrien. -- Adrien Leygue Department of Materials Science and Engineering School of Chemical Engineering National Technical University of Athens 9 Heroon Polytechniou Street Zografou Campus, Athens 157 80, GREECE Tel/Fax: +30210

Re: [gmx-users] limit on energygrp_table

o run some energy minimization it directly complains that my first 1-4 interaction is beyond table range of 0 nm,... and will ignore all 1-4 (i assume it means pairs). This message seems really odd,... especially the 0nm part. I have probably to propagate the change of type to more files. I welcome al

[gmx-users] limit on energygrp_table

-byte optimization) -If the above solution is not an option, is there a "simple" way to modify the Gromacs source code to use these more advanced potentials while keeping good performances. -Any other suggestion? Thank you for your help. Adrien. -- Adrien Leygue Department of Materia

[gmx-users] single vs double precision issues

hese issues. I haven't attached any file (mdp, topology,...) but I can send them. Thanks a lot for your help. Adrien. -- Adrien Leygue Department of Materials Science and Engineering School of Chemical Engineering National Technical University of Athens 9 Heroon Polytechniou Street

[gmx-users] NPH simulation, constant enthalpy?

mall fluctuations (associated to the degrees of freedom of the barostat, I believe). So I'm probably missing something. If anyone has ever tried similar simulations with Gromacs, I'd very much like any input or advice you might have on what I might be doing wrong. Thanks a lot. Adrien. --