Re: [gmx-users] problem going from cut-off to pme

Le 8 mars 06 à 22:22, Mark Abraham a écrit : Yiannis wrote: Le 8 mars 06 à 20:35, Mark Abraham a écrit : Yiannis wrote: Well, my initial guess was something wrong with the structure. But the same gro file gives a correct minimisation with cut-off. So I tried a 0 step minimisation to see w

Re: [gmx-users] problem going from cut-off to pme

Yiannis wrote: Le 8 mars 06 à 20:35, Mark Abraham a écrit : Yiannis wrote: Well, my initial guess was something wrong with the structure. But the same gro file gives a correct minimisation with cut-off. So I tried a 0 step minimisation to see which component is different. Here it is: ==

Re: [gmx-users] problem going from cut-off to pme

Le 8 mars 06 à 20:35, Mark Abraham a écrit : Yiannis wrote: Well, my initial guess was something wrong with the structure. But the same gro file gives a correct minimisation with cut-off. So I tried a 0 step minimisation to see which component is different. Here it is: ==> cutoff.xvg <==

Re: [gmx-users] problem going from cut-off to pme

Yiannis wrote: Well, my initial guess was something wrong with the structure. But the same gro file gives a correct minimisation with cut-off. So I tried a 0 step minimisation to see which component is different. Here it is: ==> cutoff.xvg <== @ s0 legend "Coulomb (SR)" 0.00 -7838.3

Re: [gmx-users] problem going from cut-off to pme

still the previous advice: check the structure visually. I guess that there is bad contact. Yang Ye Yiannis wrote: Well, my initial guess was something wrong with the structure. But the same gro file gives a correct minimisation with cut-off. So I tried a 0 step minimisation to see which compo

Re: [gmx-users] problem going from cut-off to pme

Well, my initial guess was something wrong with the structure. But the same gro file gives a correct minimisation with cut-off. So I tried a 0 step minimisation to see which component is different. Here it is: ==> cutoff.xvg <== @ s0 legend "Coulomb (SR)" 0.00 -7838.336914 ==> pme4.

Re: [gmx-users] problem going from cut-off to pme

Yiannis wrote: Hello, I have a strange problem with a 100 molecule system where I used cut- off electrostatics and I want to use pme from now. After md with Coulomb cut-off, I minimised with steep (and the same Coulomb cut-off) and it ends OK: I take this minimised .gro and I minimise it a

[gmx-users] problem going from cut-off to pme

Hello, I have a strange problem with a 100 molecule system where I used cut- off electrostatics and I want to use pme from now. After md with Coulomb cut-off, I minimised with steep (and the same Coulomb cut-off) and it ends OK: Step= 395, Dmax= 1.7e-06 nm, Epot= -5.04260e+04 Fmax= 1.15989