[AMBER] Using polarizable force field ff02 in AMBER 14

From: Aishwarya Venkatramani <avenkatr.ucsd.edu>
Date: Thu, 3 Aug 2017 20:00:00 -0400

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

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,

AMBER mailing list
Received on Thu Aug 03 2017 - 17:30:02 PDT
Custom Search