Re: TMD and TclForces

From: Gianluca Interlandi (gianluca_at_u.washington.edu)
Date: Fri Aug 15 2008 - 12:14:06 CDT

Hi Peter,

Thanks for your reply. Apparently, it works only if you run it on a single
processor (even with the CVS version) and only if you specify
TMDInitialRMSD. This is NAMD error message if you try to run it on
multiple CPUs:

FATAL ERROR: Due to a design error, GlobalMasterServer does not support
individual atom requests from multiple global force clients on parallel
runs.

I will send you input files in a separate e-mail.

Gianluca

On Fri, 15 Aug 2008, Peter Freddolino wrote:

> Hi GIanluca,
> can you send me your config file and input coordinates/velocities/etc (off
> list, preferably by posting them to someplace where I can download them)? I
> don't know that anyone here has ever tried that combination before, although
> it ought to work in principle.
> Best,
> Peter
>
> Gianluca Interlandi wrote:
>> Dear list,
>>
>> I am performing a TMD simulation where I am targeting part of the protein
>> and at the same time applying TclForces to another part of the protein. I
>> see that the output of TMD is totally wrong:
>>
>> TMD 0 2.87405e+257 4.97599
>>
>> However, if I turn off TclForces TMD runs fine:
>>
>> TMD 0 4.97599 4.97599
>>
>> Can TMD and TclForces not be used at the same time?
>>
>> Thank you very much,
>>
>> Gianluca
>>
>> -----------------------------------------------------
>> Gianluca Interlandi, PhD gianluca_at_u.washington.edu
>> +1 (206) 685 4435
>> +1 (206) 714 4303
>> http://biocroma.unizh.ch/gianluca/
>>
>> Postdoc at the Department of Bioengineering
>> at the University of Washington, Seattle WA U.S.A.
>> -----------------------------------------------------
>
>

-----------------------------------------------------
Gianluca Interlandi, PhD gianluca_at_u.washington.edu
                     +1 (206) 685 4435
                     +1 (206) 714 4303
                     http://biocroma.unizh.ch/gianluca/

Postdoc at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
-----------------------------------------------------

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