[gmx-users] g_wham and PMF problem

[Arneh Babakhani]

You have to collect all of the pdo files into one directory (and so you'll
have to rename them if they all have identical names).  Then zip them
using gzip: gzip *.pdo

Then you can use the g_wham code, something like:
g_wham *.gz -bins 1000 -temp 300 -auto



>> Hey Mark,
>>           Appreciate your immediate response.You can find the input and
>> the
>> error below:
>> g_wham -o pmf.xvg -hist pull1.pdo pull2.pdo pull3.pdo pull4.pdo
>> pull5.pdo
>
> g_wham -h suggests that -hist won't accept multiple input files. Only a
> few GROMACS utilities will do magic concatenation for you. Have a look at
> the file format and see what you need to do with a text editor or command
> line tools.
>
>> Opening file pull2.pdo.
>>
>> gunzip: stdin: not in gzip format
>> -------------------------------------------------------
>> Program g_wham, VERSION 3.3.1
>> Source code file: gmx_wham.c, line: 90
>>
>> Fatal error:
>> This does not appear to be a valid pdo file
>> -------------------------------------------------------
>
> Does g_wham -o pmf.xvg -hist pull1.pdo work?
>
> Mark
>
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