[gmx-users] force field
nvcuong68 at gmail.com
Thu Dec 6 02:29:59 CET 2012
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
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:
>> the .gro file was download from option GROMOS87/GROMACS polar H's
>> and .top file was from
>> 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 A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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