t doesn't seem to be a concern and I am sure plenty of people have used
the same TIP5P parameter file. At least this is how I convinced myself to not
worry so I can sleep at night, anyways. -Rob
Date: Fri, 7 Mar 2008 01:15:25 +From: [EMAIL PROTECTED]: [EMAIL PROTECTED]:
[EMAIL PROTEC
Rob,
I wonder whether you have got the flexible water model, TIP5P. I want to run
simulations using the flexible TIP5P water model. Well, how does the results
from the MD be affected if I use rigid water models in place of a flexible one?
regards
Jestin
On Thu, 06 Mar 2008 rob yang wrote
rob yang wrote:
Thanks Mark for the pointer.
The TIP5P.itp has [settles] only, whereas TIP4P.itp (as well as spc.itp, and
TIP3P) has parameters for flexible water [FLEXIBLE] as well as rigid [settles].
This, by definition would restrict any systems using TIP5P to the SHAKE
algorithm. I am wo
b
4 1 2 3 1 0.128012065 0.128012065
> Date: Thu, 6 Mar 2008 17:15:36 +1100
> Subject: Re: [gmx-users] TIP5P and cg minimization
> From: [EMAIL PROTECTED]
> To: gmx-users@gromacs.org
>
>>
>>
>
> Hi list,
> I have solvated my protein in TIP5P box that's provided by 3.3.3. However,
> when I try to run an energy minimization using cg (at the grompp stage), I
> get:
> ERROR: can not do Conjugate Gradients with constraints (218328)
>
> I don't have any problem using the same em.mdp file on
5 matches
Mail list logo
