[gmx-users] Detail of MSD Calculation Method

[Justin Lemkul]

On 7/1/18 2:44 PM, behnam ghalami wrote:
> Many thanks for your help
> How I can gain the source code?

http://manual.gromacs.org/documentation/2018.2/download.html

-Justin

> On Sun, Jul 1, 2018, 22:58 Mark Abraham <mark.j.abraham at gmail.com> wrote:
>
>> Hi,
>>
>> Unfortunately there is only the gmx help output, and the source code of the
>> tool itself.
>>
>> Mark
>>
>> On Sun, Jul 1, 2018, 16:28 behnam ghalami <ghalamichoobar at gmail.com>
>> wrote:
>>
>>>   Dear Gromacs Users
>>>
>>> I would like to compute diffusion coefficient using Homemade code by
>> below
>>> equation;
>>> However my obtained results differ from that of gmx msd and there is 5
>>> percent difference of msdanalyzer package which I found it in internet.
>>> Where I can find a comprehensive detail about numerical procedure
>> employed
>>> in Gromacs. Any information you can provide me would be greatly
>>> appreciated.
>>>
>>> Regards
>>>
>>> <
>>>
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
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