Fwd: reading prameter file

From: ipsita basu (ibasu788_at_gmail.com)
Date: Mon Feb 22 2010 - 00:27:10 CST

---------- Forwarded message ----------
From: ipsita basu <ibasu788_at_gmail.com>
Date: Feb 19, 2010 3:28 PM
Subject: namd-l: reading prameter file
To: namd-l <namd-l_at_ks.uiuc.edu>

Dear all,

            I have generated a psf file of a peptide from its pdb. Now I
want minimize it in namd. I use par_all27_prot_na.prm in my input file , but
I got error given below:

Info: PARAMETERS par_all27_prot_na.prm
Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS

PREVIOUS VALUES MULTIPLICITY: 1
  k=0.5 n=1 delta=180
INCREASING MULTIPLICITY TO: 2
  k=1.3 n=3 delta=180
Info: SUMMARY OF PARAMETERS:
Info: 266 BONDS
Info: 666 ANGLES
Info: 1137 DIHEDRAL
Info: 70 IMPROPER
Info: 6 CROSSTERM
Info: 165 VDW
Info: 0 VDW_PAIRS
FATAL ERROR: CAN'T FIND CROSSTERM PARAMETERS FOR CL NH1 CT1 C NH1 CT1
C NH1
I have never seen this type of error. I am dealing with peptide for the
first time, I simulate lipid bilayer previously but there was no problem.
Is there any special way for peptide?

Please help me.

Thanks for your time.

****

-- 
Ipsita Basu
Research Fellow
c/o : Dr. Chaitali Mukhopadhyay
Rajabazar Science College
92 APC Road
Kolkata - 700009
-- 
Ipsita Basu
Research Fellow
c/o : Dr. Chaitali Mukhopadhyay
Rajabazar Science College
92 APC Road
Kolkata - 700009

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