Re: [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2

2010-10-22 Thread Krapnik
Thanks Justin, this explains everything. I've got #include my.ff/forcefield.itp line in my top file. My guess is that this is a matter of how the force field was #included in the .top file. For instance: #include my.ff/forcefield.itp will match $GMXLIB first, but #include

Re: [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2

2010-10-22 Thread Teemu Murtola
On Thu, Oct 21, 2010 at 14:28, Justin A. Lemkul jalem...@vt.edu wrote: My guess is that this is a matter of how the force field was #included in the .top file.  For instance: #include my.ff/forcefield.itp will match $GMXLIB first, but #include ./my.ff/forcefield.itp will match the

Re: [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2

2010-10-21 Thread Karel Berka
Karel Berka wrote: Hi all, I have detected that preference in reading forcefield files in Gromacs 4.5 has probably been changed from Gromacs 4.0.x and older. In older gromacs, when there was forcefield with modification present in my working directory, then it was read

Re: [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2

2010-10-21 Thread Justin A. Lemkul
Karel Berka wrote: Karel Berka wrote: Hi all, I have detected that preference in reading forcefield files in Gromacs 4.5 has probably been changed from Gromacs 4.0.x and older. In older gromacs, when there was forcefield with modification present in

[gmx-users] Force-field files location and order of reading in Gromacs 4.5.2

2010-10-20 Thread Karel Berka
Hi all, I have detected that preference in reading forcefield files in Gromacs 4.5 has probably been changed from Gromacs 4.0.x and older. In older gromacs, when there was forcefield with modification present in my working directory, then it was read preferentially, but now it seems that

Re: [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2

2010-10-20 Thread Justin A. Lemkul
Karel Berka wrote: Hi all, I have detected that preference in reading forcefield files in Gromacs 4.5 has probably been changed from Gromacs 4.0.x and older. In older gromacs, when there was forcefield with modification present in my working directory, then it was read preferentially, but