Re: [gmx-users] how to build up fixed connections? How to simulate no electrostatics?

t;From: Erik Lindahl <[EMAIL PROTECTED]> >Subject: Re: [gmx-users] how to build up fixed connections? how to > simulate no electrostatics? >To: Discussion list for GROMACS users >Message-ID: <[EMAIL PROTECTED]> >Content-Type: text/plain; charset=US-ASCII; dels

Re: [gmx-users] how to build up fixed connections? how to simulate no electrostatics?

Hi Jeroen, Just set the charges to zero - then the program will automatically detect it and use LJ-only loops everywhere. Cheers, Erik On Aug 15, 2007, at 8:12 PM, van Bemmelen wrote: Hi all, As a side note: although I also have some trouble figuring out what Nicolas Schmidt is exactly t

Re: [gmx-users] how to build up fixed connections? how to simulate no electrostatics?

Hi all, As a side note: although I also have some trouble figuring out what Nicolas Schmidt is exactly trying to do, I find the question "what to do to totally switch the electrostatics off?" to be quite intriguing. It is my understanding that when you simply set rcoulomb=0, this actually means an

Re: [gmx-users] how to build up fixed connections? how to simulate no electrostatics?

Nicolas Schmidt wrote: (a) Nope, my .mdp-file don't reads that. So I think I don't use one. (b) I use some different software, that does exactly what I want. It's very reliable and it's telling me that the pressure of a 2CLJ-fluid with all the set parameters should be different. Since I wanna d

Re: [gmx-users] how to build up fixed connections? how to simulate no electrostatics?

(a) Nope, my .mdp-file don't reads that. So I think I don't use one. (b) I use some different software, that does exactly what I want. It's very reliable and it's telling me that the pressure of a 2CLJ-fluid with all the set parameters should be different. Since I wanna do the exact same thing,

Re: [gmx-users] how to build up fixed connections? how to simulate no electrostatics?

Maybe this is naive, but: (a) Are you using pressure regulation? (If so, with which barostat?) (b) How do you know what you expect the pressure to be? (c) By "fixed connections", do you mean fixed bond lengths? Are you doing this using constraints? David On 8/13/07, Nicolas Schmidt <[EMAIL PROTEC

[gmx-users] how to build up fixed connections? how to simulate no electrostatics?

Hey everybody. I'm still trying to biuld up a bulk of 2CLJ-molecules (ethane). I just wanna use fixed connections in-between the CH3-"atoms" and no eletrostatics during the simulation. I posted my .itp-file several times along my .top-file and my used .mdp-file. Though the simulation runs fine