[gmx-users] Error while simulating Protein in SDS/Water
knnaresh at sssihl.edu.in
Wed Sep 18 14:58:31 CEST 2013
Dear GMX users,
I am trying to simulate a protein in SDS/Water box.
1. No problems with pdb2gmx - .gro file and .top files were generated.
/pdb2gmx -f protein.pdb -o protein_pro.gro -water spce/
selected ff 13: GROMOS96 53a6 force field (JCC 2004 vol 25 pag 1656)
2. Created a Cubic box using editconf
/editconf -f protein_pro.gro -o protein_newbox.gro -c -d 1.0 -bt cubic/
3. Then solvated the system using genbox
genbox -cp protein_newbox.gro -cs spc216.gro -ci sds.gro -nmol 215 -o
protein_solv.gro -p topol.top
4. After this step I looked at the topol.top file and I found that it was
not fully updated and so I manually updated by adding no. of SDS molecules
under [ molecules ] section at the very end. Also I added #include sds.itp
whereever it was required.
In fact I followed the discussion between Justin, Mark and Anna Marabotti at
the following link:
http://lists.gromacs.org/pipermail/gmx-users/2009-June/042704.html and did
everything that was suggested.
5. When I use grompp after the step 4
grompp -f minim.mdp -c protein_solv.gro -p topol.top -o protein.tpr
This is where I am getting a Fatal Error saying that the number of
Co-ordinates in protein_solv.gro do not match with the number of
co-ordinates in topol.top.
Could you please help regarding this... Please give me your valuable
With Thanks and Best Regards
View this message in context: http://gromacs.5086.x6.nabble.com/Error-while-simulating-Protein-in-SDS-Water-tp5011282.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
More information about the gromacs.org_gmx-users