Re: [AMBER] AMBER: trouble while running constant pH simulation

From: 李耀 <>
Date: Tue, 29 May 2018 15:54:18 +0800 (GMT+08:00)

My command to generate new topology file and cpin file is: -resnames GL4 AS4 -p prmtop \-op new_radii_prmtop -resnames HIP GL4 AS4 -igb 2 -o cpin

发件人:"李耀" <>
发送时间:2018-05-29 10:35:06 (星期二)
收件人: amber <>
主题: AMBER: trouble while running constant pH simulation

Hi all,

I'm trying to run constant pH simulation in explicit solvent model with Amber16(AmberTools17). I generated a cpin file according to the tutorial and type command:
                                             sander -O -i -o 01_min.out -p radii_prmtop -c inpcrd -r 01_min.rst -inf 01_min.mdinfo -cpin cpin

to run minimization. It came out like this:
                                             At line 174 of file constantph.F90 (unit = 18, file = 'cpin')
                                             Fortran runtime error: Cannot match namelist object name 'residue:

And this is a part of my cpin file:
                                             RESNAME='System: Unknown','Residue: HIP 33','Residue: AS4 38',
                                                'Residue: GL4 39','Residue: GL4 57','Residue: AS4 67','Residue: HIP 70',
                                                'Residue: GL4 73','Residue: GL4 83','Residue: AS4 86','Residue: AS4 91',
                                                'Residue: GL4 92','Residue: GL4 96','Residue: AS4 100','Residue: GL4 116',

Is that a problem about my fortran compiler or about the file? I have no idea. Can you have a look on this? Many many thanks!

Yours sincerely,
Yao Li
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Received on Tue May 29 2018 - 01:00:03 PDT
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