Good morning everyone,
I already sent similar message some time ago, I haven't receive any reply,
so I try again..
I am simulating an organic molecule (DFO) in a spce water box. I got the
mol and the frcmod file from antechamber, so I am ready to run tleap.
Here is the input file for tleap:
"
source leaprc.gaff
source leaprc.water.spce
mol = loadmol2 DFO.mol
solvatebox mol SPCBOX 17.0
loadamberparams frcmod.spce
loadamberparams DFO.frcmod
addIons mol NA 2
saveoff mol dfo.lib
quit
"
For each water H, I get the following error:
For atom: .R<WAT 2>.A<H1 2> Could not find vdW (or other) parameters for
type: HW
I don't understand why this happens since the leaprc.water.spce and
frcmod.spce files are correctly loaded.
Curiously this message disappear if I add as a first line
source leaprc.protein.ff14SB
which is the protein FF, so I don't see why it is related to water.
Can anyone help?
Giulia
PS output of tleap in the attachment
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- application/octet-stream attachment: tleap.out
Received on Thu Aug 04 2022 - 13:32:27 PDT
