Re: Need help with errors in REST2 sample file

From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Tue Oct 22 2019 - 22:47:44 CDT

Hi Yuwei,

Looks like you had not set those parameters in your configuration file. The
meaning of these parameters is explained in the NAMD 2.13 user guide
(search for the REST2 section). That should clear up most of your confusion.

Best,
Chitrak.

On Tue, Oct 22, 2019 at 3:49 PM Chandni Tiwari <chandni.tiwari_at_monash.edu>
wrote:

> Hi Yuwei,
>
> Maybe share the configuration file as well.
>
> On Tue, 22 Oct 2019 at 14:34, Han, Yuwei <yuwei.han17_at_imperial.ac.uk>
> wrote:
>
>> Hey, I am a fresh user of NAMD. These days, I was trying to use the rest2
>> program in NAMD 2.13. I think I met some problems with repeating the
>> example file from lib/replica/REST2, and the script file is
>> lib/replica/REST2/rest2_remd.namd. I followed the tutorial from follow
>> the README.txt file in lib/replica directory. The following is the
>> problem I met:
>>
>> Info: Configuration file is job0.conf
>> Info: Working in the current directory
>> /share1/home/hanyw/NAMD/REMD-60%/REST2/REST2
>> TCL: Reduction callback proc set to save_callback
>> TCL: Suspending until startup complete.
>> ERROR: The following variables were set in the
>> ERROR: configuration file but are NOT VALID
>> ERROR: soluteScalingFactor
>> ERROR: soluteScalingAll
>> ERROR: soluteScalingFile
>> ERROR: soluteScalingCol
>> ERROR: soluteScaling
>> FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE
>>
>> I am pretty new to this area, I know that it might be easy for you to
>> deal with it. However, for me, this example has bothered me for a few days.
>> May I ask what should I do based on this?
>>
>> Thank you so much!!
>> Best
>> Yuwei
>>
>
>
> --
> Regards
> Chandni Tiwari
>

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