On 9/11/13 9:57 AM, Rama Krishna Koppisetti wrote:
Hi Justin,
These type of dihedrals I'm using now, Is it correct format.
[ dihedral
s
]
; GROMOS improper dihedrals
; ai aj ak al funct angle fc
LH1 LOS LC2 LC2 2 35.26 334.72
LC LOS LO LP2 2 0.00 167.36
LC LOS LO LP2 2 0.00 167.36
[ dihedral
s
]
; ai aj ak al funct ph0 cLP mult
LC3 LNL LH2 LC2 1 0.00 3.77 3
LNL LH2 LC2 LOS 1 180.00 5.86 1
LH2 LC2 LOS LP 1 0.00 3.77 3
LC2 LOS LP LOS 1 0.00 3.19 3
LP LOS LC2 LH1 1 0.00 3.77 3
LOS LC2 LH1 LC2 1 0.00 5.92 3
LC2 LH1 LOS LC 1 0.00 3.77 3
Aside from the random line breaks that I assume are simply from email line
wrapping, yes, these are syntactically correct entries for periodic dihedrals
and thus are not related to the errors shown in the previous post. Can you
please answer the question I asked in my last message? This thread is jumping
around quite a lot and it is hard to continue providing useful help if posts are
going in multiple directions.
-Justin
T
hanks
Rama
On Wed, Sep 11, 2013 at 8:17 AM, Justin Lemkul <jalem...@vt.edu> wrote:
On 9/11/13 9:05 AM, Rama Krishna Koppisetti wrote:
Hi Justin,
Should I use R-B dihedrals for DMPC lipids rather than periodic
dihedrals.
You should use whatever the force field tells you.
I'm getting an Error message like,
ERROR 18815 [file topol.top, line 54180]:
No default Ryckaert-Bell. types
ERROR 18816 [file topol.top, line 54181]:
No default Ryckaert-Bell. types
What are the dihedrals on these lines?
-Justin
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Department of Pharmaceutical Sciences
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Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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