VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Jun 05 2013 - 00:40:52 CDT

On Wed, Jun 5, 2013 at 4:04 AM, Mingchao Wang <wmc8611_at_gmail.com> wrote:
> Hi Axel,
>
> Thanks for your reply. For question 1, I have read the manual for signalproc
> plugin. However, I cannot fully understand the sentence about parameter
> <max. freq>: largest frequency to be considered in the calculation in
> wavenumbers (cm^-1). I am still confused about the unit of <max. freq>,
> (s^-1) or (cm^-1)?

it obviously needs to be given in eV.

axel.

> Kind regards,
>
> M.C.
>
>
>
> On Mon, Jun 3, 2013 at 6:16 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
>>
>> On Mon, Jun 3, 2013 at 7:33 AM, Mingchao Wang <wmc8611_at_gmail.com> wrote:
>> > Hi Axel,
>> >
>> > Recently, I am using signalproc plugin to calculate velocity
>> > autocorrelation
>> > function. However, I still have some problems that need your help.
>>
>> > 1. For the parameter <max. freq>, the unit of this parameter is that of
>> > frequency (s^-1) or wavenumber (cm^-1). Calculation of VAF needs the
>> > power
>> > spectrum with respect to frequency.
>>
>> http://www.ks.uiuc.edu/Research/vmd/plugins/signalproc/
>>
>> >
>> > 2. Is that possible to read LAMMPS output file to import data?
>>
>> http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/
>>
>> please help yourself.
>>
>> thanks,
>> axel.
>>
>>
>> > Kind regards,
>> >
>> >
>> > M.C.
>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
>> International Centre for Theoretical Physics, Trieste. Italy.
>
> 

--
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.