On 9/10/13 9:33 AM, Rama Krishna Koppisetti wrote:
Hi Justin,
It is which part in the force field. Exactly which file I have to look to
overcome this errors.
Go to the line number in the .top indicated in the error message and determine
the atom types. This will tell you the sequence of atom types involved in the
R-B dihedral that is missing. In theory, you would then add missing parameters
to ffbonded.itp, if they exist.
-Justin
On Tue, Sep 10, 2013 at 8:25 AM, Justin Lemkul <jalem...@vt.edu> wrote:
On 9/10/13 9:21 AM, Rama Krishna Koppisetti wrote:
Hi Justin,
This is another type of error while running energy minimization:
what to do for these type of errors.
They're exactly the same as the dihedral error from before. You're using
parameters that don't exist in the force field.
-Justin
ERROR 218 [file topol.top, line 23487]:
No default Ryckaert-Bell. types
ERROR 219 [file topol.top, line 23499]:
No default Ryckaert-Bell. types
ERROR 220 [file topol.top, line 23500]:
No default Ryckaert-Bell. types
ERROR 221 [file topol.top, line 23501]:
No default Ryckaert-Bell. types
ERROR 222 [file topol.top, line 23502]:
No default Ryckaert-Bell. types
ERROR 223 [file topol.top, line 23503]:
No default Ryckaert-Bell. types
ERROR 224 [file topol.top, line 23515]:
No default Ryckaert-Bell. types
--Rama
On Mon, Sep 9, 2013 at 5:16 PM, Justin Lemkul <jalem...@vt.edu> wrote:
On 9/9/13 6:11 PM, Rama Krishna Koppisetti wrote:
Hi Justin,
I included 1 DMPC molecule parameters in the file should I need to
include
128 molecules parameters in the file .rtp.
No. Residue definitions are used any time they are encountered in the
coordinate file. There is no need for such redundancy at the force field
level.
-Justin
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Department of Pharmaceutical Sciences
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Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
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jalem...@outerbanks.umaryland.edu | (410) 706-7441
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