I am having an issue with using ff02 (polarizable force field) to set up a
simulation using tleap.
When I look under /opt/amber/dat/leap/cmd I don't see leaprc.ff12 in
AMBER14 which according to the manual should be there.
Here is my script:
source leaprc.ff02
source leaprc.gaff
loadamberparams frcmod.ionsjc_tip3p
loadamberparams frcmod.ionslm_1264_tip3p
loadamberparams frcmod.ff02pol.r1
set default IPOL 1
mol = loadpdb 4Ca_CaM_pqr.pdb
solvateBox mol TIP3PBOX 12 ....
This is the error I get:
....... FATAL: Atom .R<ALA 147>.A<O 10> does not have a type.
FATAL: Atom .R<ALA 147>.A<OXT 11> does not have a type.
Failed to generate parameters
Parameter file was not saved.
When I use "source leaprc.ff14SB" instead of leaprc.ff02 the script works
fine,
but would it be okay to use a non polarizable force field and load
parameters for
a polarizable force field?
Any advice would be much appreciated.
Thank you,
Aishwarya Venkatramani
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Received on Thu Aug 03 2017 - 20:30:02 PDT
