Hi Mark, Thanks for suggestions. I will take a look at the g96 format. I try to deform a part of polymer crystal with a small displacement, and then relax the structure in MD while keeping the displacement by constraint. As the displacement can be very small, I want to have an input structure file with a higher precision. Thanks! Yu
2017-06-15 13:12 GMT+01:00 Mark Abraham <mark.j.abra...@gmail.com>: > Hi, > > Usually one doesn't need a higher precision text file. The g96 format does > work for this, but you should probably be using a real trajectory or > checkpoint format for whatever you are trying to do. That would have been > good to describe, rather than assuming the form of the solution ;-) > > Mark > > On Thu, 15 Jun 2017 13:10 Yu Ogawa <ayo...@gmail.com> wrote: > > > Hi Eric, > > Thanks for replying. > > > > I may be wrong, but what I understand from the online manual is that we > > have a higher precision in MD calculation (as in trr file). I am not sure > > if grompp recognizes a higher precision than 3 decimal places. > > > > When I did editconf with a gro file with higher precision as an input, I > > got an output gro file with coordinates rounded to 3 decimal places. So I > > am a bit doubtful if it's the case with the grompp program. > > > > > > 2017-06-15 11:49 GMT+01:00 Eric Smoll <ericsm...@gmail.com>: > > > > > Hello Yu, > > > > > > Read this carefully. > > > > > > http://manual.gromacs.org/online/gro.html > > > > > > As far as I know, Gromacs will accept gro files with high precision if > > the > > > input file follows this format. > > > > > > Best, > > > Eric > > > > > > > On Jun 15, 2017, at 4:33 AM, Yu Ogawa <ayo...@gmail.com> wrote: > > > > > > > > Hello gmx users, > > > > Can we increase a precision of input structure file more than 3 > decimal > > > > places? > > > > Thank you for your help! > > > > Yu > > > > -- > > > > Gromacs Users mailing list > > > > > > > > * Please search the archive at http://www.gromacs.org/ > > > Support/Mailing_Lists/GMX-Users_List before posting! > > > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > * For (un)subscribe requests visit > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > or > > > send a mail to gmx-users-requ...@gromacs.org. > > > -- > > > Gromacs Users mailing list > > > > > > * Please search the archive at http://www.gromacs.org/ > > > Support/Mailing_Lists/GMX-Users_List before posting! > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > * For (un)subscribe requests visit > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.