Re: namd minimization looking for wrong angle

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Nov 18 2021 - 04:02:10 CST

It seems thatb the str used is inadequate. Alsdo adjusting angles in str,
namd assks for dihedrals
fp

On Thu, Nov 18, 2021 at 9:29 AM Francesco Pietra <chiendarret_at_gmail.com>
wrote:

> While attempting to minimize a CHCL3 box built from CHARMM36-provided
> toppar_chloroform_dh.str, namd crashes
>
> FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CCM HCM CLCM (ATOMS 1 5 4)
>> FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CCM HCM CLCM (ATOMS 1 5
>> 4)
>>
>
> Actually, the prm part of the str (which was read by namd) l correctly
> furnishes
>
>> ANGLES
>> CLCM CCM CLCM 0.0 111.30
>> HCM CCM CLCM 0.0 107.57
>>
>
> Why is namd looking for those wrong angles? The central atom is carbon not
> hydrogen.
>
> Thanks for advice
> francesco pietra
>

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