Dear Amber users,
I am trying to perform a thermodynamic integration from a complex with La3+ to Eu3+.
I receive the error pasted below.
If I remove "ipol=1, indmeth=1", then it works.
Is it impossible to perform thermodynamic integration with a polarizable force field? No such incompatibility is mentioned in the manual...
Thank you in advance,
Steven
-------------------------------------------------------
Amber 10 SANDER 2008
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| Run on 07/03/2012 at 12:58:04
[-O]verwriting output
File Assignments:
| MDIN: ti_step1.in
| MDOUT: eu_step1.out
|INPCRD: start.rst7
| PARM: eu.prmtop
|RESTRT: eu_step1.rst7
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: eu_step1.crd
|MDINFO: eu_step1.mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
thermodynamic integration from La to Eu micelle
&cntrl
ntx=5, irest=1,
ntpr=1000, ntave=1000, ntwr=1000, ntwx=1000,
nstlim=3000000, dt=0.001,
ntt=3, temp0=293.0, tempi=293.0, gamma_ln=5.0,
ntc=2,
ntf=2, ntb=0, cut=100.0, ipol=1,
indmeth=1,
icfe=1, clambda=0.0
/
error in reading namelist cntrl
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Received on Wed Jul 04 2012 - 06:00:05 PDT
