[gmx-users] force field

[cuong nguyen]

Thanks for your email Justin.

I remember you answered an email that there is a PRODRG server working with
higher version of Gromos87. Could you show me the link please?

Also could you please give me the advice about other force field for my
simulation? I am working with surfactants like alcohols, CTAB and triton
x45.

Best regards,

Van

On 5 December 2012 20:00, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 12/4/12 10:22 PM, cuong nguyen wrote:
>
>> Dear gmx users,
>>
>> i have got the coordinate and topol files of nonanol from the server:
>> http://davapc1.bioch.dundee.**ac.uk/prodrg/submit.html<http://davapc1.bioch.dundee.ac.uk/prodrg/submit.html>
>>
>> the .gro file was download from option GROMOS87/GROMACS   polar H's
>> only<http://davapc1.bioch.**dundee.ac.uk/cgi-bin/xprodrg#**DRGPOH.GRO<http://davapc1.bioch.dundee.ac.uk/cgi-bin/xprodrg#DRGPOH.GRO>
>> >
>>
>> and .top file was from
>> optionGROMACS<http://davapc1.**bioch.dundee.ac.uk/cgi-bin/**
>> xprodrg#DRGGMX.ITP<http://davapc1.bioch.dundee.ac.uk/cgi-bin/xprodrg#DRGGMX.ITP>
>> >
>> [D]<http://davapc1.bioch.**dundee.ac.uk/cgi-bin/xprodrg/**
>> 50BEBB0C5FDC000078D6/asdl/**DRGGMX.ITP<http://davapc1.bioch.dundee.ac.uk/cgi-bin/xprodrg/50BEBB0C5FDC000078D6/asdl/DRGGMX.ITP>
>> >(topology)
>>
>>
>> Please let me know the name of this force field?
>>
>>
> "GROMOS87/GROMACS" indicates the GROMOS87 force field in GROMACS format.
>  The GROMOS87 force field is deprecated, so you probably shouldn't be using
> it since far better parameter sets exist.  Also note that PRODRG topologies
> are generally very inaccurate.
>
> -Justin
>
> --
> ==============================**==========
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
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