Error: parameter multiplicity.plz reply.

From: hl332_at_drexel.edu
Date: Sat Feb 03 2007 - 12:36:45 CST

Hi All
  I am getting an error by name "parameter multiplicity" in the very bedinning of my minimization and equilibration run. I did some homework to find out what it is, NAMD web lists it is due to some topology file error. Indeed, it is due to that only because i have tried adding one extraa phenol molecule using PSFGEN for which i made and extraa topology file (actually phenol is prat of TYR residue and i made some changes in that only). Now the real question:

a)when i know that error is due to that topology, how to find it out that which particluar bond, diahedral angle etc has not been built nicely or say have multiple copies (built twice).

b) also if i m able to make this topology right, Can the parameter file (par_xx_prot_lipid) be used to take phenol parameter automatically.

c)if not, where can i search namd acceptable parameter file (even topology) for phenol.

 I am relly stuck and any help wud do great.

Thanks in advance

harish

-------------------------------------------------
Harish Vashisth (Ph.D Candidate)
CAT-361,Chemical & Biological Engg.
Drexel University, Philadelphia, PA
office: 215-895-5823

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