Re: How to write a dcd in fortran?

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Oct 03 2011 - 18:13:20 CDT

On Mon, Oct 3, 2011 at 7:03 PM, lam nguyen <lamvn08_at_gmail.com> wrote:
> ------------------------------------------------------
> The weird thing is, delta has to be integer. And x,y,z are real. If they are
> double precision VMD cannot read DCD.
> Anyone has ideas about how to write double precision, or I have to stick
> with what I have now?

the dcd format requires real*4 floating point numbers.
there is no benefit in using double precision, since
VMD will convert them to single precision for internal
storage regardless.

axel.

> Thanks,
> Lam
>
> On Mon, Oct 3, 2011 at 1:56 PM, Joshua D. Moore <joshuadmoore_at_gmail.com>
> wrote:
>>
>> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/8441.html
>>
>> On Mon, Oct 3, 2011 at 3:13 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
>> > On Mon, Oct 3, 2011 at 3:07 PM, lam nguyen <lamvn08_at_gmail.com> wrote:
>> >> Thanks Axel,
>> >> I found a C code which I'm not familiar with. I'm trying to read and
>> >> understand the code, but if there is a fortran format it would help me
>> >> much
>> >> better.
>> >
>> > you have try harder.
>> > i am certain that there is some fortran code floating around.
>> > you can check out the NamdWiki as well.
>> >
>> > axel.
>> >
>> >
>> >> Lam
>> >>
>> >> On Mon, Oct 3, 2011 at 11:26 AM, Axel Kohlmeyer <akohlmey_at_gmail.com>
>> >> wrote:
>> >>>
>> >>> On Mon, Oct 3, 2011 at 2:21 PM, lam nguyen <lamvn08_at_gmail.com> wrote:
>> >>> > Dear all,
>> >>> > Does anyone know the structure of writing a DCD in fortran? I use
>> >>> > one in
>> >>> > the
>> >>> > following link but VMD cannot read the DCD I write:
>> >>> >
>> >>> > http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/dcdplugin.html
>> >>>
>> >>> are you grouping the write statements properly?
>> >>>
>> >>> if i remember correctly, people have posted fortran
>> >>> code to _read_ dcd to the vmd mailing list, so i would
>> >>> search there and used that as a template.
>> >>>
>> >>> axel.
>> >>>
>> >>> >
>> >>> > Thanks a lot,
>> >>> > Lam
>> >>>
>> >>>
>> >>>
>> >>> --
>> >>> Dr. Axel Kohlmeyer
>> >>> akohlmey_at_gmail.com  http://goo.gl/1wk0
>> >>>
>> >>> Institute for Computational Molecular Science
>> >>> Temple University, Philadelphia PA, USA.
>> >>
>> >>
>> >
>> >
>> >
>> > --
>> > Dr. Axel Kohlmeyer
>> > akohlmey_at_gmail.com  http://goo.gl/1wk0
>> >
>> > Institute for Computational Molecular Science
>> > Temple University, Philadelphia PA, USA.
>> >
>> >
>
>

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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