On 1/3/13 2:01 PM, James Starlight wrote:
Justin,
thanks again for explanation. By the way if I define in topology top
LJ params like
; Include forcefield parameters
#include "gromos53a5.ff/forcefield.itp"
[ atomtypes ]
;name at.num mass charge ptype c6 c12
CH2 6 0.000 0.000 A 0.0074684164 3.3965584e-05
CH3 6 0.000 0.000 A 0.0096138025 2.6646244e-05
[ nonbond_params ]
; i j func c6 c12
CH3 CH2 1 0.008473481 3.0084136e-05
[ moleculetype ]
; Name nrexcl
ICE 3
i've obtain warns
WARNING 1 [file lattice.top, line 23]:
Overriding atomtype CH2
WARNING 2 [file lattice.top, line 24]:
Overriding atomtype CH3
does it mean that the params from topology.top will be used instead of
RTP file ?
Not from the .rtp file, but the .top is overriding the contents of
ffnonbonded.itp.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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