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  • Insert Molecules Altura 1-2

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    Mario montes garces
    5 views4 pages
    The document contains commands to insert different numbers of PS and DOL molecules into a graphene box using gmx insert-molecules for multiple systems (S2_1M, S3_1M, etc). For each system, the commands insert varying numbers of PS molecules (ranging from 149 to 697) followed by insertion of DOL molecules to fill the remainder of the box (ranging from 8799 to 7142 DOL molecules).

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    insert_molecules_altura_1-2

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    The document contains commands to insert different numbers of PS and DOL molecules into a graphene box using gmx insert-molecules for multiple systems (S2_1M, S3_1M, etc). For each system, the commands insert varying numbers of PS molecules (ranging from 149 to 697) followed by insertion of DOL molecules to fill the remainder of the box (ranging from 8799 to 7142 DOL molecules).

    Copyright:

    © All Rights Reserved
    Download as TXT, PDF, TXT or read online from Scribd
    Flag for inappropriate content
    5 views4 pages

    Insert Molecules Altura 1-2

    Uploaded by

    Mario montes garces
    The document contains commands to insert different numbers of PS and DOL molecules into a graphene box using gmx insert-molecules for multiple systems (S2_1M, S3_1M, etc). For each system, the commands insert varying numbers of PS molecules (ranging from 149 to 697) followed by insertion of DOL molecules to fill the remainder of the box (ranging from 8799 to 7142 DOL molecules).

    Copyright:

    © All Rights Reserved
    Download as TXT, PDF, TXT or read online from Scribd
    Flag for inappropriate content
    of 4

    //S2_1M//

    **s2
    gmx insert-molecules -ci PS2.gro -f Graphene_box.gro -nmol 594 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 9689 -o
    Graphene_PS_DOL.gro

    **s3
    gmx insert-molecules -ci PS3.gro -f Graphene_box.gro -nmol 396 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 9293 -o
    Graphene_PS_DOL.gro

    **s4
    gmx insert-molecules -ci PS4.gro -f Graphene_box.gro -nmol 297 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 9095 -o
    Graphene_PS_DOL.gro

    **s5
    gmx insert-molecules -ci PS5.gro -f Graphene_box.gro -nmol 238 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 8977 -o
    Graphene_PS_DOL.gro

    **s6
    gmx insert-molecules -ci PS6.gro -f Graphene_box.gro -nmol 198 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 8897 -o
    Graphene_PS_DOL.gro

    **s8
    gmx insert-molecules -ci PS8.gro -f Graphene_box.gro -nmol 149 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 8799 -o
    Graphene_PS_DOL.gro

    //S3_1M//

    **s2
    gmx insert-molecules -ci PS2.gro -f Graphene_box.gro -nmol 619 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 7142 -o
    Graphene_PS_DOL.gro

    **s3
    gmx insert-molecules -ci PS3.gro -f Graphene_box.gro -nmol 413 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 6730 -o
    Graphene_PS_DOL.gro

    **s4
    gmx insert-molecules -ci PS4.gro -f Graphene_box.gro -nmol 309 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 6522 -o
    Graphene_PS_DOL.gro

    **s5
    gmx insert-molecules -ci PS5.gro -f Graphene_box.gro -nmol 248 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 6400 -o
    Graphene_PS_DOL.gro

    **s6
    gmx insert-molecules -ci PS6.gro -f Graphene_box.gro -nmol 206 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 6316 -o
    Graphene_PS_DOL.gro
    **s8
    gmx insert-molecules -ci PS8.gro -f Graphene_box.gro -nmol 155 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 6214 -o
    Graphene_PS_DOL.gro

    //S4_1M//

    **s2
    gmx insert-molecules -ci PS2.gro -f Graphene_box.gro -nmol 635 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 5815 -o
    Graphene_PS_DOL.gro

    **s3
    gmx insert-molecules -ci PS3.gro -f Graphene_box.gro -nmol 423 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 5391 -o
    Graphene_PS_DOL.gro

    **s4
    gmx insert-molecules -ci PS4.gro -f Graphene_box.gro -nmol 318 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 5181 -o
    Graphene_PS_DOL.gro

    **s5
    gmx insert-molecules -ci PS5.gro -f Graphene_box.gro -nmol 254 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 5053 -o
    Graphene_PS_DOL.gro

    **s6
    gmx insert-molecules -ci PS6.gro -f Graphene_box.gro -nmol 212 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4969 -o
    Graphene_PS_DOL.gro

    **s8
    gmx insert-molecules -ci PS8.gro -f Graphene_box.gro -nmol 159 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4863 -o
    Graphene_PS_DOL.gro

    //S5_1M//

    **s2
    gmx insert-molecules -ci PS2.gro -f Graphene_box.gro -nmol 643 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4968 -o
    Graphene_PS_DOL.gro

    **s3
    gmx insert-molecules -ci PS3.gro -f Graphene_box.gro -nmol 429 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4540 -o
    Graphene_PS_DOL.gro

    **s4
    gmx insert-molecules -ci PS4.gro -f Graphene_box.gro -nmol 322 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4326 -o
    Graphene_PS_DOL.gro

    **s5
    gmx insert-molecules -ci PS5.gro -f Graphene_box.gro -nmol 257 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4196 -o
    Graphene_PS_DOL.gro
    **s6
    gmx insert-molecules -ci PS6.gro -f Graphene_box.gro -nmol 214 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4110 -o
    Graphene_PS_DOL.gro

    **s8
    gmx insert-molecules -ci PS8.gro -f Graphene_box.gro -nmol 161 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4004 -o
    Graphene_PS_DOL.gro

    //S6_1M//

    **s2
    gmx insert-molecules -ci PS2.gro -f Graphene_box.gro -nmol 688 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4655 -o
    Graphene_PS_DOL.gro

    **s3
    gmx insert-molecules -ci PS3.gro -f Graphene_box.gro -nmol 459 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 4197 -o
    Graphene_PS_DOL.gro

    **s4
    gmx insert-molecules -ci PS4.gro -f Graphene_box.gro -nmol 344 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 3967 -o
    Graphene_PS_DOL.gro

    **s5
    gmx insert-molecules -ci PS5.gro -f Graphene_box.gro -nmol 275 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 3829 -o
    Graphene_PS_DOL.gro

    **s6
    gmx insert-molecules -ci PS6.gro -f Graphene_box.gro -nmol 229 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 3737 -o
    Graphene_PS_DOL.gro

    **s8
    gmx insert-molecules -ci PS8.gro -f Graphene_box.gro -nmol 172 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 3623 -o
    Graphene_PS_DOL.gro

    //S8_1M//

    **s2
    gmx insert-molecules -ci PS2.gro -f Graphene_box.gro -nmol 697 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 3886 -o
    Graphene_PS_DOL.gro

    **s3
    gmx insert-molecules -ci PS3.gro -f Graphene_box.gro -nmol 464 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 3420 -o
    Graphene_PS_DOL.gro

    **s4
    gmx insert-molecules -ci PS4.gro -f Graphene_box.gro -nmol 348 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 3188 -o
    Graphene_PS_DOL.gro
    **s5
    gmx insert-molecules -ci PS5.gro -f Graphene_box.gro -nmol 279 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 3050 -o
    Graphene_PS_DOL.gro

    **s6
    gmx insert-molecules -ci PS6.gro -f Graphene_box.gro -nmol 232 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 2956 -o
    Graphene_PS_DOL.gro

    **s8
    gmx insert-molecules -ci PS8.gro -f Graphene_box.gro -nmol 174 -o Graphene_PS.gro
    gmx insert-molecules -ci DOL.gro -f Graphene_PS.gro -nmol 2840 -o
    Graphene_PS_DOL.gro

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