Dear all,
The sample input file on page 476 of the Amber22 tutorial has "ntc = 2, ntf
= 2" but using igammd=11 for LiGaMD (suggested in the next
section) results in the following error:
| Gaussian Accelerated Molecular Dynamics (GaMD)
| GaMD input parameters:
| igamd,iEP,iED = 11 2 2
| ntcmd,nteb,ntave = 2500000 30000000 500000
| ntcmdprep,ntebprep = 1000000 1000000
| sigma0P,sigma0D = 6.0000 6.0000
| Initial total potential statistics: VmaxP,VminP,VavgP,sigmaVP =
**************************** 0.0000 0.0000
| Initial dihedral energy statistics: VmaxD,VminD,VavgD,sigmaVD =
**************************** 0.0000 0.0000
| GaMD calculated parameters:
| GaMD total potential boost: EthreshP,kP,k0P = 0.0000
0.0000 0.0000
| GaMD dihedral potential boost: EthreshD,kD,k0D = 0.0000
0.0000 0.0000
|
*ERROR: Softcore potentials require ntf=1 because SHAKE constraints on
some | bonds might be removed.*
Input errors occurred. Terminating execution.
Choosing ntf=ntc=1 is problematic with 2fs dt. Is it okay to have "ntc =
2, ntf = 1" for dual boost LiGaMD if the simulations run fine?
Best,
Mish
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Received on Wed May 17 2023 - 14:30:02 PDT
