On 9/22/14 1:23 AM, RINU KHATTRI wrote:
hello justin
yes i did minimization and equilibrium
i have one confusion when i am going for extension of simulation by
tpbconv -s md_0_1.tpr -extend 9000 -o nextr.tpr
for mdrun i have to use which checkpoint file md_0_1.cpt after 1 ns or
state.cpt i am
Hello I am doing simulation of dioxane+ water system
during energy minimization i got error
Too many LINCS warnings (1337)
If you know what you are doing you can adjust the lincs warning threshold
in your mdp file
or set the environment variable GMX_MAXCONSTRWARN to -1,
but normally it is better
hello
i am also facing the same problem i worked on the protein complex
(popc ) but once again i am using same procedure its gives error even
i changed .mdp file parameters
after running it gives 61%
mdrun
grompp -f npt.mdp -c nvt.gro -t nvt.cpt -p topol.top -n index.ndx -o npt.tpr
mdrun -nt 4
On 9/18/14 6:38 AM, RINU KHATTRI wrote:
hello
i am also facing the same problem i worked on the protein complex
(popc ) but once again i am using same procedure its gives error even
i changed .mdp file parameters
Changed to what? From what?
after running it gives 61%
mdrun
grompp -f
On 9/18/14 4:53 AM, Ujwala Patil wrote:
Hello I am doing simulation of dioxane+ water system
during energy minimization i got error
Too many LINCS warnings (1337)
If you know what you are doing you can adjust the lincs warning threshold
in your mdp file
or set the environment variable
