Re: Re: THERMODYNAMIC INTEGRATION ON in namd 2.7b1 compiled 24.07 when TCL forces active

From: Chris Harrison (charris5_at_gmail.com)
Date: Wed Jul 29 2009 - 05:45:08 CDT

Vlad,

Two items:

1) From what date is your CVS? I corrected several bugs on Monday that
might have fixed problems such as this.

2) Can you send your NAMD config file and tclforces script.

Thanks
Chris

--
Chris Harrison, Ph.D.
Theoretical and Computational Biophysics Group
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801
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On Wed, Jul 29, 2009 at 5:27 AM, Vlad Cojocaru <
Vlad.Cojocaru_at_eml-r.villa-bosch.de> wrote:
> Dear NAMD users,
>
> I think the problem is similar to the previous "Sorry, combined TI and FEP
> is not implemented" bug ...
> In SimParameters.C to turn on TI, only the flag "alchThermIntOn" is tested.
>
> So the fix should be to test for bot "alchOn" and "alchThermIntOn" ... The
> same I guess is true for alchFepOn ..
>
> However, its still strange to me as "alchThermIntOn" should be TRUE only if
> alchOn is TRUE ... So, there is something strange happening with these flags
> ...
>
> Best
> Vlad
>
> Vlad Cojocaru wrote:
>
>> Dear NAMD users,
>>
>> I still get some strange behavior on NAMD 2.7b1. I compiled the CVS code
>> on 24th of July and use it with tcl forces active. Sometimes I get in the
>> namd output file 'THERMODYNAMIC INTEGRATION ON" and it looks as if I am
>> trying to do some TI simulations but in reality I don't touch anything
>> related to TI. I just have a tcl script which I source.
>>
>> It does not happen with all tcl forces implementations ...
>>
>> Has anybody seen anything like this ?
>>
>> Best wishes
>> Vlad
>>
>>
> --
>
> ----------------------------------------------------------------------------
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>
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