Dear users:
After we get some data from GMX simulation, how can we validate them?
I met many difficulties in parameters setting.
___
Kitty JI
Groupe Matière Condensée et Matériaux
UMR-CNRS 6626
Bat. 11A, Campus de Beaulieu
Université de Rennes 1
35042
Dear GMX user,
Explicated model of Poly (vinyl methyl ether) was built with ether parameters
in OPLS Force Field. The density and radius of gyration of PVME melts fit
experimental value well. And then it was solvated in Tip5p.
In experiment, PVME should solvate in water well in ~300k. How
e mail was copied from WORD. Because I'm not confident
with my English.:)
Message: 7
Date: Fri, 9 Mar 2007 10:07:47 +0100
From: "Tsjerk Wassenaar" <[EMAIL PROTECTED]>
Subject: Re: Re: [gmx-users] vacuum right but melt collapse
To: "kitty ji" <[EMAIL PROTECTED]>
ROTECTED]>
Subject: Re: Re: [gmx-users] vacuum right but melt collapse
To: "kitty ji" <[EMAIL PROTECTED]>, "Discussion list for GROMACS
users"
Message-ID:
<[EMAIL PROTECTED]>
Content-Type: text/plain; charset=GB2312; format=flowed
Hi Ji Qing,
Write out the ener
ers] vacuum right but melt collapse
To: Discussion list for GROMACS users
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset=GB2312
kitty ji wrote:
> Hi GMX user:
>
> A model for Poly(vinyl methyl ether) was built with OPLS force field (
> all H ).
>
>
&
Hi GMX user:
A model for Poly(vinyl methyl ether) was built with OPLS force field ( all H ).
When the model was run alone (a single chain) in vacuum, anything goes ok.
But with 45 chains box, the system will be collapse with a little bond
elongates abnormal whatever in NVT or NPT.
Th
Polymer exploding
Hi:
I built Poly(vinyl methyl ether) (PVME)with the alkane and ether paramters in
OPLS force field. Its repeats number is 22. Tip5p was set as solvent.
The initial density of PVME melt is 0.8, 1.0 and 1.05 g/cm3. Its experimental
value is 1.05 g/cm3.The initial density of PVM
How do you find it is broken?
If you just found it from VMD, may be it is just caused by display problem.
*
Ji Qing
Institute of Chemistry, Chinese Academy of Sciences
Tel: 0086-10-62562894 ，82618423
8 matches
Mail list logo
