Re: [gmx-users] g_wham and PMF problem

In the old version of gmx, and I think nobody changed a single line of code, this is the message you would get regardless of the file you input. Buggy, yes. Check the mailing list, check the code yourself, as you love to say. Guillem > >> Opening file pull1.pdo.gz. >> --

Re: [gmx-users] g_wham and PMF problem

> Opening file pull1.pdo.gz. > --- > 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 > --- > That is the err

Re: [gmx-users] g_wham and PMF problem

ot;Discussion list for GROMACS users" >Subject: Re: [gmx-users] g_wham and PMF problem >Date: Tue, 3 Jul 2007 10:08:33 -0500 > >Hi Mark, > when I give only one file in the input for g_wham, > >g_wham -o pmf.xvg -hist pull1.pdo , > >It asks me to give a ser

Re: [gmx-users] g_wham and PMF problem

that information. I'm not sure whether the old problem of g_wham was fixed in 3.3.1. Lanyuan Lu From: "Sudha Mani Karra" <[EMAIL PROTECTED]> Reply-To: Discussion list for GROMACS users To: "Discussion list for GROMACS users" Subject: Re: [gmx-users] g_wham and PMF

Re: [gmx-users] g_wham and PMF problem

Hi Mark, when I give only one file in the input for g_wham, g_wham -o pmf.xvg -hist pull1.pdo , It asks me to give a series of inputs.The error which I get is :-) g_wham (-: Option Filename Type Description

Re: [gmx-users] g_wham and PMF problem

Hey Arneh, I did the same way as you told me to do so. I collected all my *.pdo files into one directory and then using gzip *.pdo ,zipped those files. Then I used the command line as g_wham *.gz -bins 1500 -temp 298 -o pmf.xvg I still get the same error which is as follows: :-) g_wham

Re: [gmx-users] g_wham and PMF problem

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 y

Re: [gmx-users] g_wham and PMF problem

> 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 concate

Re: [gmx-users] g_wham and PMF problem

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 (-: Option Filename Type Description --

Re: [gmx-users] g_wham and PMF problem

> Hey All, > I am trying to use g_wham command to compute PMF.Can anyone please let > me know how to use that command? Well there's g_wham -h and the section on WHAMin the manual... > When I try giving the input files sequentially like > > g_wham -o PMF.XVG -hist pull1.pdo pull2.pdo pull3.pdo

[gmx-users] g_wham and PMF problem

Hey All, I am trying to use g_wham command to compute PMF.Can anyone please let me know how to use that command? When I try giving the input files sequentially like g_wham -o PMF.XVG -hist pull1.pdo pull2.pdo pull3.pdo, there is an error message saying, that it is not a valid input file forma