[gmx-users] tip3p.gro

[Xavier Periole]

On 15 May 2008 11:08:49 -0000
  "sarbani chattopadhyay" <sarbani_c84 at rediffmail.com> wrote:
>  hi,
>    that means i need to equilibrate the spc216.gro . Is there any specific 
> temperature at  which it needs to be done? 
Depends what temperature you'll run later but I guess 300 K would be good.
> I should continue with the equilibrated spc216.gro and this will yield the 
> same result as tip3p?
the spc216.gro would be your initial conformation and after let say 1 ns
you'll have a equilibrated box at XX atm and XXX K that you can used as
you would for spc216.gro.
> 
> thanks in advance
> 
> 
> 
> On Thu, 15 May 2008 Xavier Periole wrote :
>>On 15 May 2008 10:28:13 -0000
>>  "sarbani chattopadhyay" <sarbani_c84 at rediffmail.com> wrote:
>>>  Hi,
>>>   I am trying to run gromacs using charmm using the tip3p water model. I 
>>>need the 
> tip3p.gro file for this. Is there any way to get it?
>>>
>>>I have a '.itp' file specificaly for tip3p with charmm but not for tip4p, 
>>>though tip4p.gro is 
> available . is there any way in which I can use the tip4p water model with 
>charmm?
>>What about taking the spc216.gro and equilibrate the box as tip3p?
>>>
>>>Thanks in advance.
>>
>>-----------------------------------------------------
>>XAvier Periole - PhD
>>
>>NMR & Molecular Dynamics Group
>>University of Groningen
>>The Netherlands
>>http://md.chem.rug.nl/~periole
>>-----------------------------------------------------

-----------------------------------------------------
XAvier Periole - PhD

NMR & Molecular Dynamics Group
University of Groningen
The Netherlands
http://md.chem.rug.nl/~periole
-----------------------------------------------------