GROMACS version:2020
GROMACS modification: Yes/No
Hello all. i I have a question about using charmm-gui for input generation in Gromacs simulation.
I downloaded “download.tgz” and used README in the gromacs directory. and run minimization and equilibration steps witout any errors
step4.0
gmx grompp -f step4.0_minimization.mdp -o step4.0_minimization.tpr -c step3_input.gro -r step3_input.gro -p topol.top -maxwarn 1
gmx_d mdrun -v -deffnm step4.0_minimization
Equilibration
step4.1
gmx grompp -f step4.1_equilibration.mdp -o step4.1_equilibration.tpr -c step4.0_minimization.gro -r step3_input.gro -p topol.top
gmx mdrun -v -deffnm step4.1_equilibration
but instead of this
Production
set cnt = 1
set cntmax = 10
while ( {cnt} <= {cntmax} )
if ( {cnt} == 1 ) then
gmx grompp -f step5_production.mdp -o step5_{cnt}.tpr -c step4.1_equilibration.gro -p topol.top
gmx mdrun -v -deffnm step5_{cnt}
else
@ pcnt = {cnt} - 1
gmx grompp -f step5_production.mdp -o step5_{cnt}.tpr -c step5_{pcnt}.gro -t step5_{pcnt}.cpt -p topol.top
gmx mdrun -v -deffnm step5_{cnt}
i run the production step for 1 nanosecond using these command lines:
gmx grompp -f step5_production.mdp -o step5.tpr -c step4.1_equilibration.gro -p topol.top
gmx mdrun -v -deffnm step5
but when analysing the data i noticed that the resulting plots for gyration redius(Rg), rmsd,rmsf ,… have not the typical shapes .so i guessing the problem is the setting in production.mdp file.
In fact when opening the rmsd.xvg, gyrate.xvg , rmsf-res.xvg,…plots in excel programm
there is just 10 points,while this plots shoud be have abut 100 points , so the plots have not a proper shape.
rmsd.xvg (880 Bytes) I dont know how resolve this problem. can i change some settings in mdp file to achive a typical plot?
I have attached an rmsd.xvg .Please let me know how overcome this problems . Any help is appreciate
Best whishes
Azam