Mercurial > repos > fmercuri > gmx_npt_daimoners
changeset 3:7e1cfe0c55de draft
Uploaded
| author | fmercuri |
|---|---|
| date | Mon, 28 Jun 2021 10:44:15 +0000 |
| parents | caea32e429ce |
| children | e600dd282f81 |
| files | npt.xml |
| diffstat | 1 files changed, 4 insertions(+), 4 deletions(-) [+] |
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--- a/npt.xml Wed Jun 23 19:03:55 2021 +0000 +++ b/npt.xml Mon Jun 28 10:44:15 2021 +0000 @@ -1,4 +1,4 @@ -<tool id="gmx_npt" name="GROMACS NPT equilibration" version="@VERSION@"> +<tool id="gmx_npt" name="GROMACS NPT equilibration daimoners' version" version="@VERSION@"> <description>- constant-temperature and -pressure equilibration of a system</description> <macros> <import>macros.xml</import> @@ -63,9 +63,9 @@ fourierspacing = 0.16 ; grid spacing for FFT ; Temperature coupling is on tcoupl = V-rescale ; modified Berendsen thermostat - tc-grps = Protein Non-Protein ; two coupling groups - more accurate - tau_t = 0.1 0.1 ; time constant, in ps - ref_t = $mdp.temperature $mdp.temperature ; reference temperature, one for each group, in K + tc-grps = $mdp.sysname ; two coupling groups - more accurate + tau_t = 0.1 ; time constant, in ps + ref_t = $mdp.temperature ; reference temperature, one for each group, in K ; Pressure coupling is on pcoupl = Parrinello-Rahman ; Pressure coupling on in NPT pcoupltype = isotropic ; uniform scaling of box vectors