VMD-L Mailing List

From: CHARLES MCCALLUM (cmccallum_at_me.com)
Date: Thu Feb 10 2022 - 18:21:40 CST

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> 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>
> Sent: Thursday, February 10, 2022 20:03
> To: Artur Hermano <artur.hermano_at_hotmail.com>
> Cc: KS UIUC <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