On Mon, Sep 28, 2015, 杨川 wrote:
>
> source leaprc.ff14SB
> source leaprc.gaff
> loadamberparams lig.frcmod
> LIG = loadmol2 lig.mol2
> loadamberparams frcmod.hemall
> loadamberprep heme_all.in
> com = loadpdb clean.pdb
> saveamberparm com com.top com.crd
>
> I have got this error...
>
> For atom: .R<HEM 412>.A<NA 2> Could not find vdW (or other) parameters
> for type: NP
It's odd that this error has not been reported before. Edit the bottom of the
"frcmod.hemall" file to look like this:
NONBON
FE 1.20000 0.05000 0.00000
LO 1.60000 0.20000 0.00000
LC 1.85 0.12 0.0
NP 1.8240 0.1700 OPLS
NO 1.8240 0.1700 OPLS
[Explanation: older versions of the main Amber parm*.dat files defined vdW
parameters for NP and NO, but they are missing in the most recent versions.
Thanks for the report....dac
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Received on Mon Sep 28 2015 - 05:30:04 PDT
