Hello people,
I am currently working in centos release 6.4. I tried creating .mol2 and
.frcmod files for bmim molecule from the commands given in the antechamber
1.27( AMBER tutorials). The link for the AMBER tutorial is provide below:
http://ambermd.org/tutorials/advanced/tutorial15/Tutorial2.xhtml
I used the same commands given in the tutorials on the same input files
given there but the results are not at all matching. The charges for .mol2
file i got are different from those in tutorials and for .frcmod file the
number of improper are different.
The command used for .mol2 file:
antechamber -i bmim.pdb -fi pdb -o bmim.mol2 -fo mol2 -c bcc -nc 1
For .frcmod file:
parmchk -i bmim.mol2 -f mol2 -o frcmod.bmim
The input files that i have used are attached below:
Kindly tell me how to overcome this problem.
Thanks.
Vijayalaxmi Sahoo
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- application/octet-stream attachment: bmim.mol2
Received on Wed Oct 09 2013 - 07:00:04 PDT
