Re: [gmx-users] Why density increase with increasing the cutoff length?

On 12/21/09 5:32 PM, Yanmei Song wrote: Thanks for all the helpful response. But do I have to use dispersion correction when I use PME? I don't quite understand what dispersion correction do. Sometime I found using dispersion correction make my results worse for a large molecule system. Read th

Re: [gmx-users] Why density increase with increasing the cutoff length?

Thanks for all the helpful response. But do I have to use dispersion correction when I use PME? I don't quite understand what dispersion correction do. Sometime I found using dispersion correction make my results worse for a large molecule system. On Mon, Dec 21, 2009 at 12:48 AM, David van der Sp

Re: [gmx-users] Why density increase with increasing the cutoff length?

Arden Perkins wrote: From what my Professor told me it is my understanding that cutoff length is somewhat a trade-off between accuracy of the simulation and length of time to generate the simulation. A higher cut-off indicates more accuracy but will take longer to simulate. I use low cut-offs

Re: [gmx-users] Why density increase with increasing the cutoff length?

From what my Professor told me it is my understanding that cutoff length is somewhat a trade-off between accuracy of the simulation and length of time to generate the simulation. A higher cut-off indicates more accuracy but will take longer to simulate. I use low cut-offs for less important

Re: [gmx-users] Why density increase with increasing the cutoff length?

>From what my Professor told me it is my understanding that cutoff length is somewhat a trade-off between accuracy of the simulation and length of time to generate the simulation. A higher cut-off indicates more accuracy but will take longer to simulate. I use low cut-offs for less important simula

Re: [gmx-users] Why density increase with increasing the cutoff length?

On Dec 21, 2009, at 9:01 AM, David van der Spoel wrote: On 12/21/09 8:55 AM, XAvier Periole wrote: Would it be all cut-offs: elect + vdW ? Or the increase is separate? For your info the vdW are attractive potentials at long distances so an increase of cutoff would result in an increase of at

Re: [gmx-users] Why density increase with increasing the cutoff length?

On 12/21/09 8:55 AM, XAvier Periole wrote: Would it be all cut-offs: elect + vdW ? Or the increase is separate? For your info the vdW are attractive potentials at long distances so an increase of cutoff would result in an increase of attraction and therefore to an increase of density! This is

Re: [gmx-users] Why density increase with increasing the cutoff length?

Would it be all cut-offs: elect + vdW ? Or the increase is separate? For your info the vdW are attractive potentials at long distances so an increase of cutoff would result in an increase of attraction and therefore to an increase of density! This is one good illustration of the fact that you s

Re: [gmx-users] Why density increase with increasing the cutoff length?

On 12/21/09 8:03 AM, Yanmei Song wrote: Dear Users: Anyone can explain why the density of the water models increase with increase the cutoff length. I tried a couple water models in reaction-field, PME simulations.The cutoff length ranged from 0.9 to 1.5. They all show the same trend. Then there

[gmx-users] Why density increase with increasing the cutoff length?

Dear Users: Anyone can explain why the density of the water models increase with increase the cutoff length. I tried a couple water models in reaction-field, PME simulations.The cutoff length ranged from 0.9 to 1.5. They all show the same trend. Then there must be some reasons. Anyone can tell me