Dear All, I have similar issue. I have created xtc file with precision of 1.0e-6 nm and I want my gro file to have the same precision, and I get this at the end of trjconv
Reading frame 0 time 3.000 Precision of npt-md-prod.xtc is 1e-06 (nm) Setting output precision to 1e-06 (nm) Last frame 0 time 3.000 So isn't there really a way to overcome that? For instance recompile Gromacs? Best wishes, Dawid Grabarek 2018-04-17 18:48 GMT+02:00 Eric Smoll <ericsm...@gmail.com>: > Paul and Mark, > > Thanks for the reply! Good to know I wasn't doing anything wrong. > > Best, > Eric > > On Tue, Apr 17, 2018 at 10:08 AM, Mark Abraham <mark.j.abra...@gmail.com> > wrote: > > > Hi, > > > > What Paul said agrees with my memory, but I'd not found time to check > that > > yet. We should indeed fix the docs. > > > > Mark > > > > On Tue, Apr 17, 2018, 16:42 Paul Bauer <paul.baue...@gmail.com> wrote: > > > > > Hello Eric, > > > > > > I had a look at the code for writing gro files and it looks to me that > > > it is only able to write three decimal places there. > > > There is a comment in the code that mentions that writing other > > > precisions has been removed. > > > This means that we need to update the man page text to not be > confusing. > > > > > > Cheers > > > > > > Paul > > > > > > > > > On 2018-04-15 17:45, Eric Smoll wrote: > > > > Hello Joe, > > > > > > > > Thanks for the reply. Sorry if I was not clear. I provide a gro file > > > with high precision (7 decimal places). For some reason, the output gro > > > always has three decimal places. The manual for trjconv suggests that > > the > > > output should have 7 decimal places. > > > > > > > > Best, > > > > Eric > > > > > > > >> On Apr 15, 2018, at 4:00 AM, Joe Jordan <e.jjorda...@gmail.com> > > wrote: > > > >> > > > >> Are you trying to write from an xtc file? If so, does it have the > > > necessary > > > >> precision? > > > >> > > > >>> On Sun, Apr 15, 2018 at 4:53 AM, Eric Smoll <ericsm...@gmail.com> > > > wrote: > > > >>> > > > >>> Hello Gromacs Users, > > > >>> > > > >>> I am using Gromacs 2018.1. > > > >>> > > > >>> The manual page for gmx trjconv states the number of decimal places > > in > > > the > > > >>> output of a gro file is taken from the number of decimal places in > > the > > > >>> input unless the ndec flag is set. The ndec flag can be used to > > > increase > > > >>> precision in the output. > > > >>> > > > >>> However, providing trjconv a gro file with increased coordinate > > > precision > > > >>> (7 decimal places) does not increase the precision of the output > gro > > > file. > > > >>> Also, the ndec flag has no impact on the output precision. > > > >>> > > > >>> My input gro is written as follows: > > > >>> > > > >>> comment > > > >>> 10 > > > >>> 1ABC C1 1 -0.1204914 -0.0759159 -0.0131147 > > > >>> ...etc. > > > >>> > > > >>> trconv does not complain about this file format and creates a > normal, > > > three > > > >>> decimal > > > >>> gro file as output. > > > >>> > > > >>> Has this feature been removed? > > > >>> > > > >>> Best, > > > >>> Eric > > > >>> -- > > > >>> 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. > > > >>> > > > >> > > > >> > > > >> -- > > > >> Joe Jordan > > > >> -- > > > >> 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.