Re: FATAL ERROR: Setting parameter constraints from script failed!

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Jan 08 2009 - 10:58:05 CST

On Thu, 8 Jan 2009, Do Nhu Trang wrote:

DNT> Dear all,

dear trang,
 
DNT> I would like to perform a simulation with restraints released gradually. I
DNT> want to control several phases in one configuration file. The procedure I

if i remeber correctly, NAMD doesn't handle this scenario very
gracefully. you better be using multiple input files. there is
next to no gain from having this in one script anyways.

cheers,
  axel.

DNT> have done is the following:
DNT>
DNT> 1. turn on the constraints
DNT> 2. specify the reference pdb file together with force constant
DNT> 3. run for a number of timesteps
DNT> 4. turn off the constraints
DNT> 5. turn on again with another reference pdb file and force constant
DNT> 6. run for another number of timesteps
DNT> ...
DNT> The detail script of this part is attached below. After running for the
DNT> first number of steps (20000 in this case), NAMD stops running and reports
DNT> this following error:
DNT> "TCL: Setting parameter constraints to off
DNT> FATAL ERROR: Setting parameter constraints from script failed!"
DNT>
DNT> I found the similar problem reported by Marc vander Kamp a long time ago
DNT> http://www-s.ks.uiuc.edu/Research/namd/mailing_list/namd-l/1095.html
DNT> but there is still no reply to this message. I would like to ask Marc if he
DNT> could already solve this problem, and I also need help from all NAMD users.
DNT>
DNT> Many thanks.
DNT> Trang.
DNT>
DNT> #####################
DNT>
DNT> constraints on
DNT> consref K_18_restrained_5.pdb
DNT> conskfile K_18_restrained_5.pdb
DNT> conskcol B
DNT> run 20000;
DNT> constraints off;
DNT>
DNT> constraints on;
DNT> consref K_18_restrained_3.pdb;
DNT> conskfile K_18_restrained_3.pdb;
DNT> conskcol B;
DNT> run 5000;
DNT> ..........
DNT>

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.

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