Re: Potential NAMD Update Bug

From: yjcoshc (
Date: Fri Jun 25 2021 - 21:48:14 CDT

Hi Shiv,

It might be a bug with the handle of TIP4P water. Could you kindly send
me the input files for debugging?


Haochuan Chen

On 6/25/21 3:17 PM, Shiv Seshan wrote:
> Hello,
> I am a student researcher simulating the dynamics of TIP4P water
> within solvated protein systems. When I used NAMD 2.14 to minimize the
> energy of a solvated system containing the 1UBQ protein (using the
> appropriate topology, parameter, PDB, and PSF files), I received the
> following error message: "FATAL ERROR: Must have the same number of LP
> hosts as lone pairs."   However, when I used an older version of
> NAMD--NAMD 2.12--to minimize the energy of the same system (with the
> same topology and parameter files), the minimization was successful. 
> Is this a result of a bug in NAMD 2.14?  Can I trust the output of the
> minimization program I ran on NAMD 2.12?
> Sincerely,
> Shiv

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