Thanks for your suggestions, I have gone for the solution where I change the type of group numbers from uchars to unsigned short.
It seems however that this solution is not very elegant: I fail to understand the logic of limiting the number of groups in the energygrp_table field to 254. Indeed the energygrp_table field is made of pairs of groups. So if the group numbers are stored as uchar the number of possible pairwise interactions between those groups is much greater than 254 (of the order of 2^16 and not 2^8). I am actually in that case: I have not too many groups (~20) so I can store all the numbers in a uchar but when I generate all possible pairwise interactions I have to input something like 400 group names under energygrp_table and then grompp complains. > >-Is there a way to increase this limit (by changing a constant and > >then recompile) ? or is it more complicated (from the value 254 one > >could guess that there is some one one-byte optimization) > > > > This is indeed a on-byte optimization. > The group numbers are stored as uchars (include/types/atoms.h). > You could change this, then you also have to change 2 or more other files > for the io and communication of these numbers. > I have modified include/types/atoms.h Then it seemed logical to also change the following lines in src/kernel/readir.c #define MAXPTR 65534 #define NOGID 65535 to account for the new limits. I can compile the modified code and run grompp without a warning on my system. The only strange thing is that grompp complains if I do not provide tablep*.xvg files even though I want to use the same tabulated potentials for my inter and intra (defined through some pairs) molecular non-bonded potentials. Nevertheless when I try to 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 all suggestions. 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 772-3112 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php