Dear all,
Is there any tutorial or help to use frcmod.ionslrcm_hfe_tip3p in
AmberTools14. When I load it atom types for all the ions in this file are
unknown: eg :
> loadAmberParams frcmod.ionslrcm_hfe_tip3p
Loading parameters: /amber14/dat/leap/parm/frcmod.ionslrcm_hfe_tip3p
Reading force field modification type file (frcmod)
Reading title:
Divalent ion parameters(HFE set) for Particle Mesh Ewald and TIP3P water
model from Li, Roberts, Chakravorty and Merz (JCTC 2013, 9, 27
33-2748)
(UNKNOWN ATOM TYPE: Be2+)
(UNKNOWN ATOM TYPE: Cu2+)
(UNKNOWN ATOM TYPE: Ni2+)
(UNKNOWN ATOM TYPE: Pt2+)
.
.
(UNKNOWN ATOM TYPE: Ca2+)
(UNKNOWN ATOM TYPE: Sn2+)
---------------------------------------------------------------------------
What should be the series tleap commands to load these parameters, and what
should be name Atom name and Residue Name of the Ions (for example Be2+) in
pdb file ? It would be great if some can point me into documents about
using these parameters in Amber.
Best Wises,
Mish
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Received on Fri Apr 25 2014 - 08:00:03 PDT
