Hi thank you for yor reply,
the input coordinates are the same. i used a .mol2 file and converted this file into the pdb format using "babel". this worked before with other molecules but i never tryed it with the leaprc.ff99SB force field. using leaprc will not create a prmtop-file
Jan
Am 14.01.2011 um 18:47 schrieb Bill Ross:
>> To check the results i did a calculation using the same structure but
>> now i used a pdb-file to create the prmtop.
>> after the calculation the result is different...
>
> Maybe the coordinates are different?
>
> Bill
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jan 14 2011 - 17:30:02 PST
