[gmx-users] Re: tip3p.gro

[servaas michielssens]

Here is more info to use tip3p water model with gromacs:
http://chemistry.csulb.edu/ffamber/

servaas 

essage: 7
> Date: Tue, 27 May 2008 09:22:37 -0600
> From: Nicolas Sapay <nsapay at ucalgary.ca>
> Subject: Re: [gmx-users] tip3p.gro
> To: sarbani chattopadhyay <sarbani_c84 at rediffmail.com>, Discussion
> list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <483C273D.3000809 at ucalgary.ca>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Remember that CHARMM do not use the regular TIP3P model but a modified 
> one with Lennard-Jones parameters on the hydrogens... So, before using 
> th regular TIP3P or the TIP4P model, you have to be sure they are 
> compatible with the parameters you want to use.
> 
> Nicolas
> 
> sarbani chattopadhyay 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?
>>
>> Thanks in advance.
>>
>>
>>
>> Shaadi
>>