On Fri, Mar 06, 2020, ankita mehta wrote:
>I am just using the modified force field parameters .
>But it is giving me syntax error.
>Can anyone guide me for the same.
Your "leaprc.ff100" is not a leaprc-like file that can be sourced from
the command line in tleap. Instead, you need to use loadAmberParams to
load in a file like this.
The file format info at
http://ambermd.org/FileFormats.php#frcmod
indicates that these files are fixed format, with entries in particular
columns. Your file is "free format", with just spaces between the
fields. I'm not sure whether loadAmberParams will work on that or not.
Note that the supporting information file you used has the data
carefully laid out in particular columns.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 06 2020 - 05:30:08 PST
