Date: Sun, 8 Mar 2020 23:29:09 +0530
Thanks for the reply .
I managed to correct the formatting.
Now, I am having following concerns.
1. I have two files from which parameters can be loaded .
One is leaprc.ff99SB and other one is modified leaprc.ff101.
Now, how to be sure that amber parameters of modified parameters will be
loaded.
Is there any connection in what order i write them in tleap , that order
it reads the parameters.
2. I am having some warning after loading the both parameters files:
Improper torsion lines
: what to do to correct this warning?
Thanks!
On Fri, Mar 6, 2020 at 6:30 PM David A Case <david.case.rutgers.edu> wrote:
> 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
>
>
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