Re: [gmx-users] trjconv ndec not working

On 4/18/18 8:57 AM, Dawid das wrote: The quick and dirty solution is that I write gro and g96 and copy coordinates from the latter to the former, but I'd rather have more elaborate solution. .gro files are fixed-format, and in current GROMACS versions it is not possible to write more

Re: [gmx-users] trjconv ndec not working

The quick and dirty solution is that I write gro and g96 and copy coordinates from the latter to the former, but I'd rather have more elaborate solution. 2018-04-18 14:53 GMT+02:00 Dawid das : > Dear All, > > I have similar issue. I have created xtc file with precision of

Re: [gmx-users] trjconv ndec not working

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 time3.000 Precision of npt-md-prod.xtc is 1e-06 (nm) Setting output precision to 1e-06 (nm) Last

Re: [gmx-users] trjconv ndec not working

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 wrote: > Hi, > > What Paul said agrees with my memory, but I'd not found time to check that > yet. We should indeed fix the

Re: [gmx-users] trjconv ndec not working

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 wrote: > Hello Eric, > > I had a look at the code for writing gro files and it looks to me that > it is only

Re: [gmx-users] trjconv ndec not working

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

Re: [gmx-users] trjconv ndec not working

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,

Re: [gmx-users] trjconv ndec not working

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 wrote: > Hello Gromacs Users, > > I am using Gromacs 2018.1. > > The manual page for gmx trjconv states the number of decimal places in the >

[gmx-users] trjconv ndec not working

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.

[gmx-users] trjconv ndec not working

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.