VMD-L Mailing List

From: Artur Hermano (artur.hermano_at_hotmail.com)
Date: Thu Feb 10 2022 - 18:25:43 CST

Hey Mike, so I have just checked and my psfgen version is actually 2.0(!!)

I even tried calling "hmassrepart" within the psfgen interface, but the same invalid command error happened, so I just don't know what to do :/

Best,
Artur
________________________________
From: CHARLES MCCALLUM <cmccallum_at_me.com>
Sent: Thursday, February 10, 2022 9:21:40 PM
To: Artur Hermano <artur.hermano_at_hotmail.com>
Cc: KS UIUC <vmd-l_at_ks.uiuc.edu>
Subject: Re: vmd-l: hmassrepart

Hi Artur,
When you invoke psfgen, it will report the version number in the tkcon and/or VMD console.
I’m sure it is in the release notes, but I’ve just looked and cannot find the specific release notes.

I don’t use hmassrepart myself, but I would expect people are using 1.9.4aXX.

Best
Mike

On Feb 10, 2022, at 3:32 PM, Artur Hermano <artur.hermano_at_hotmail.com<mailto:artur.hermano_at_hotmail.com>> wrote:

Hello Mike,

I am not sure what the version of my psfgen is, but should I assume that everyone who's been using hmassrepart in NAMD is actually using VMD latest release 1.9.4?

Best,
Artur

________________________________
From: CHARLES MCCALLUM <cmccallum_at_me.com<mailto:cmccallum_at_me.com>>
Sent: Thursday, February 10, 2022 20:03
To: Artur Hermano <artur.hermano_at_hotmail.com<mailto:artur.hermano_at_hotmail.com>>
Cc: KS UIUC <vmd-l_at_ks.uiuc.edu<mailto:vmd-l_at_ks.uiuc.edu>>
Subject: Re: vmd-l: hmassrepart

Hi Artur,

What is the psfgen version? I believe it has to be at least 2.0.
1.9.3 is the current released version of VMD, but the alphas are at 1.9.4a50 or so, with psfgen 2.0.

Best
Mike

On Feb 10, 2022, at 2:05 PM, Artur Hermano <artur.hermano_at_hotmail.com<mailto:artur.hermano_at_hotmail.com>> wrote:

Hello VMD community!

I want to generate a psf file with hydrogen mass repartitioning, but the command for it appears to be invalid...

I've tried through TkConsole:
>package require psfgen
>resetpsf
>readpsf my.psf
>hmassrepart
>writepsf my.heavy.psf

But I receive an invalid command name "hmassrepart" message and it doesn't work. I have also tried including the hmassrepart command in an input file directly to the psfgen binary, but have received the same error. My VMD version is 1.9.3, so I don't really know what is going on with this error.

Can anybody help me out?
Any help is very much appreciated!

Thanks!

Artur 

--
Mike McCallum
Morada/Stockton CA, USA
cmccallum at me ^dot^ com
--
Mike McCallum
Morada/Stockton CA, USA
cmccallum at me ^dot^ com