(unknown charset) [AMBER] AMBER: trouble while running constant pH simulation

From: (unknown charset) 李耀 <liyao17.mails.tsinghua.edu.cn>
Date: Tue, 29 May 2018 10:35:06 +0800 (GMT+08:00)

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 01_min.in -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:
                                             &CNSTPH
                                                CHRGDAT=-0.3479,0.2747,-0.1354,0.1212,-0.0414,0.081,0.081,-0.0012,-0.1513,
                                                0.3866,-0.017,0.2681,-0.1718,0.3911,-0.1141,0.2317,0.7341,-0.5894,-0.3479,
                                                0.2747,-0.1354,0.1212,-0.111,0.0402,0.0402,-0.0266,-0.3811,0.3649,0.2057,
                                                0.1392,-0.5727,0.0,0.1292,0.1147,0.7341,-0.5894,-0.3479,0.2747,-0.1354,0.1212,
                                                -0.1012,0.0367,0.0367,0.1868,-0.5432,0.0,0.1635,0.1435,-0.2795,0.3339,-0.2207,
                                             PROTCNT=2,1,1,0,1,1,1,1,0,1,1,1,1,
                                             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 Mon May 28 2018 - 20:00:02 PDT
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