[AMBER] Spline order too small when using AMOEBA force field

From: Workalemhu Berhanu <wberhanu.mail.ucf.edu>
Date: Sat, 13 Mar 2010 07:42:55 -0500

Dear amber users
I was trying to do md simulationon a small peptide using amoeba force filed in amber 10. I am getting the error message . Spline order too small. Must be at least 5.Would please help me in fixing this problem. I have listed the steps I followed

I created the coordinate and topology file using

source leaprc.amoeba
COM = loadpdb Peptide.pdb
 saveamoebaparm COM Peptide.prmtop Peptide.inpcrd

then I used minimization in implicit solvent

initial minimisation prior to MD GB model
  imin = 1,
  maxcyc = 500,
  ncyc = 250,
  ntb = 0,
  igb = 2
  iamoeba = 1, jfastw=4,
  cut = 12, tautp=5.0,
   dipole_scf_tol = 0.01,dipole_scf_iter_max=20,
$AMBERHOME/bin/sander -i Fname_min.in -o Peptide_min.out -c Peptide.inpcrd -p Peptide.prmtop -r Peptide_min.rst -ref Peptide.inpcrd
The error message is
Spline order too small. Must be at least 5
Could please give me a your adivse omn what is wrong with what I am doing and how to fix it.

I also tried to do it in explicit solvent
I used
source leaprc.amoeba
COM = loadpdb Peptide.pdb
 charge COM
solvateoct COM TIP3PBOX 10.
saveamoebaparm COM Peptide.prmtop Peptide.inpcrd

I am getting the error
sleap: solvate.cpp:30: virtual bool amber::solvate_command::exec(): Assertion `p solute != __null && psolvent != __null' failed.
Could you also please help in find a solution to this problem too

Thank you
With best regards

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Received on Sat Mar 13 2010 - 05:00:02 PST
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